(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid

C3H4N4O3S3 — CID 123430728

IUPAC(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
SMILESNS(=O)(=O)c1nnc(NC(=O)S)s1
InChIInChI=1S/C3H4N4O3S3/c4-13(9,10)3-7-6-1(12-3)5-2(8)11/h(H2,4,9,10)(H2,5,6,8,11)
InChIKeyKJSVZMNWTWSKDB-UHFFFAOYSA-N
MW240.29 g/mol
LogP-0.35
Rot. Bonds2

About (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid

(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid (PubChem CID 123430728) has the molecular formula C3H4N4O3S3 and a molecular weight of 240.29 g/mol. Its IUPAC name is (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid.

Molecular Properties

Compound Name(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
PubChem CID123430728
Molecular FormulaC3H4N4O3S3
Molecular Weight240.29 g/mol
Exact Mass239.94
IUPAC Name(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
SMILESNS(=O)(=O)c1nnc(NC(=O)S)s1
InChIInChI=1S/C3H4N4O3S3/c4-13(9,10)3-7-6-1(12-3)5-2(8)11/h(H2,4,9,10)(H2,5,6,8,11)
InChIKeyKJSVZMNWTWSKDB-UHFFFAOYSA-N
XLogP-0.35
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-diamino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 130452184
[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]azanium bromide
CID 15041395
1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
CID 3734828
(2S)-2-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide;hydrobromide
CID 18642236
3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371
4-amino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
CID 10015713
2-amino-N-[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]acetamide
CID 10827620
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethylsulfonylamino)propanamide
CID 10833817
1,2,2,3-tetramethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 21113546
3-(dimethylsulfamoylamino)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 101078048
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 10722619
N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]-2-propylpentanamide
CID 11760610

Frequently Asked Questions

What is the IUPAC name of (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid?
The IUPAC name of (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid (CID 123430728) is (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid.
What is the SMILES notation for (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid?
The canonical SMILES for (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid is NS(=O)(=O)c1nnc(NC(=O)S)s1.
What is the InChIKey of (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid?
The InChIKey is KJSVZMNWTWSKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O3S3/c4-13(9,10)3-7-6-1(12-3)5-2(8)11/h(H2,4,9,10)(H2,5,6,8,11).
What are the key properties of (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid?
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid has a molecular weight of 240.29 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid is sourced from PubChem (CID 123430728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).