Current usage is:
Registered Users: 2390
Structures: 271630
Spectra: Measured 68118, calculated 396582
Username:
Password:
Use cookies for persistant login
Create New Account
(Only necessary for
contributing data)
Forgot password?
Impressum
Problems using nmrshiftdb2?
See our
tips on browsers to use
!
Home
Search
Results
Quick Check
Predict
Assignment
Submit
Review
Help
Search Results
You did not do a search!
Bookmarks
You could bookmark structures if you were logged in!
Details
Other tautomers of this molecule:
Spectral Data
Additional Data
Download
Molecule
20207393
Chemical name(s)
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpro
Double bond configurations specified for the bond from: 6 to 16
Chemical formula
C
8
H
15
N
7
O
2
S
3
Molecular weight
337.445
Number of double bond equivalents (DBEs)
5.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
O=S(=O)(N=C(N)CCSCc1nc(sc1)NC(... (truncated)
(SMILES)
InChI=1S/C8H15N7O2S3/c9-6(15-2... (truncated)
(INChI)
XUFQPHANEAPEMJ-UHFFFAOYSA-N (InChI Key)
InChI=1/C8H15N7O2S3/c9-6(15-20... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
ChEBI
;
Links from Unichem:
DailyMed;rxnorm;rxnorm;clinicaltrials;clinicaltrials;clinicaltrials;clinicaltrials;clinicaltrials;SureChEMBL;MedChemExpress;EPA (Environmental Protection Agency) CompTox Dashboard;BindingDB;DrugCentra... (truncated)
Molecule keywords
DOI
13C Spectrum
20212948 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
S51352.mol; Multiplicities generated from H count
Additional information
Spectrum categories
sdbs
Report incorrect data
Copy molecule link
nmrshiftdb2 (V. 1.4.15, nmrshiftdb.nmr.uni-koeln.de, currently 440 users, 5165878 since 2010-12-14 23:09:00.0) ©
NMRShiftDB project
2002-2010, © Stefan Kuhn 2010 - 2019.
Credits