3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide

C9H9N5O2S3 — CID 106998596

IUPAC3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C9H9N5O2S3/c1-5-4-6(8(10)17)2-3-7(5)19(15,16)12-9-11-13-14-18-9/h2-4H,1H3,(H2,10,17)(H,11,12,14)
InChIKeyPJNRUKCQQDNYCX-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.68
Rot. Bonds4

About 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide

3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106998596) has the molecular formula C9H9N5O2S3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide
PubChem CID106998596
Molecular FormulaC9H9N5O2S3
Molecular Weight315.41 g/mol
Exact Mass314.99
IUPAC Name3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C9H9N5O2S3/c1-5-4-6(8(10)17)2-3-7(5)19(15,16)12-9-11-13-14-18-9/h2-4H,1H3,(H2,10,17)(H,11,12,14)
InChIKeyPJNRUKCQQDNYCX-UHFFFAOYSA-N
XLogP0.68
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997793
3-methyl-4-(pyridin-2-ylsulfamoyl)benzenecarbothioamide
CID 106997501
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
3-methyl-4-[(3-methyl-4-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 106998225
3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 102695581
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938
4-amino-2-fluoro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114911741
4-amino-2-chloro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114911735
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
3-amino-4-fluoro-2,6-dimethyl-N-(thiatriazol-5-yl)benzenesulfonamide
CID 107326285
4-hydrazinyl-2-methyl-5-nitro-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114912915
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide (CID 106998596) is 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)Nc1nnns1.
What is the InChIKey of 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is PJNRUKCQQDNYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S3/c1-5-4-6(8(10)17)2-3-7(5)19(15,16)12-9-11-13-14-18-9/h2-4H,1H3,(H2,10,17)(H,11,12,14).
What are the key properties of 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide?
3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 315.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thiatriazol-5-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106998596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).