2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide

C11H12N4O2S2 — CID 107799115

IUPAC2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)c2ccn[nH]2)c1C(N)=S
InChIInChI=1S/C11H12N4O2S2/c1-7-3-2-4-8(10(7)11(12)18)15-19(16,17)9-5-6-13-14-9/h2-6,15H,1H3,(H2,12,18)(H,13,14)
InChIKeyXOPLAOSRSGNXQN-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.15
Rot. Bonds4

About 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide

2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide (PubChem CID 107799115) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
PubChem CID107799115
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)c2ccn[nH]2)c1C(N)=S
InChIInChI=1S/C11H12N4O2S2/c1-7-3-2-4-8(10(7)11(12)18)15-19(16,17)9-5-6-13-14-9/h2-6,15H,1H3,(H2,12,18)(H,13,14)
InChIKeyXOPLAOSRSGNXQN-UHFFFAOYSA-N
XLogP1.15
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarboximidamide
CID 107806177
2-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799125
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-6-methylbenzenecarbothioamide
CID 107799090
3-methyl-4-(1H-pyrazol-5-ylsulfonylamino)benzamide
CID 102692470
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
N-(2-ethylphenyl)-1H-pyrazole-5-sulfonamide
CID 102691585
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-fluorophenyl)-1H-pyrazole-5-sulfonamide
CID 102691575
2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
CID 107799131
N-(2-bromo-5-methyl-4-sulfamoylphenyl)-1H-pyrazole-5-sulfonamide
CID 102691391
N-(2,4-dimethyl-5-nitrophenyl)-1H-pyrazole-5-sulfonamide
CID 102693349
N-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-sulfonamide
CID 102692966

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide (CID 107799115) is 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide is Cc1cccc(NS(=O)(=O)c2ccn[nH]2)c1C(N)=S.
What is the InChIKey of 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide?
The InChIKey is XOPLAOSRSGNXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c1-7-3-2-4-8(10(7)11(12)18)15-19(16,17)9-5-6-13-14-9/h2-6,15H,1H3,(H2,12,18)(H,13,14).
What are the key properties of 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide?
2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide has a molecular weight of 296.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107799115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).