3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide

C11H12N4O2S2 — CID 54930241

IUPAC3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C11H12N4O2S2/c1-7-10(6-13-14-7)19(16,17)15-9-4-2-3-8(5-9)11(12)18/h2-6,15H,1H3,(H2,12,18)(H,13,14)
InChIKeyQZNZZPVJJBKSLE-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.15
Rot. Bonds4

About 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide

3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 54930241) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
PubChem CID54930241
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C11H12N4O2S2/c1-7-10(6-13-14-7)19(16,17)15-9-4-2-3-8(5-9)11(12)18/h2-6,15H,1H3,(H2,12,18)(H,13,14)
InChIKeyQZNZZPVJJBKSLE-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

3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808689
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
CID 54937180
N-[3-(benzenesulfonyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 154848350
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 29298153
N-[3-[(dimethylamino)methyl]phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 61273424
N-(4-amino-3-methylphenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54944574
5-methyl-N-(3-propoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 61273624
N-(1H-indazol-6-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 61276176
N-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54930110
3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 43343845
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 60911975

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide (CID 54930241) is 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide is Cc1[nH]ncc1S(=O)(=O)Nc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is QZNZZPVJJBKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c1-7-10(6-13-14-7)19(16,17)15-9-4-2-3-8(5-9)11(12)18/h2-6,15H,1H3,(H2,12,18)(H,13,14).
What are the key properties of 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]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 3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 54930241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).