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

C11H11ClN4O2S2 — CID 107808689

IUPAC3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C11H11ClN4O2S2/c1-6-10(5-14-15-6)20(17,18)16-9-3-2-7(11(13)19)4-8(9)12/h2-5,16H,1H3,(H2,13,19)(H,14,15)
InChIKeyKEHYVMBQYDVMGM-UHFFFAOYSA-N
MW330.82 g/mol
LogP1.81
Rot. Bonds4

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

3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 107808689) has the molecular formula C11H11ClN4O2S2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
PubChem CID107808689
Molecular FormulaC11H11ClN4O2S2
Molecular Weight330.82 g/mol
Exact Mass330.00
IUPAC Name3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C11H11ClN4O2S2/c1-6-10(5-14-15-6)20(17,18)16-9-3-2-7(11(13)19)4-8(9)12/h2-5,16H,1H3,(H2,13,19)(H,14,15)
InChIKeyKEHYVMBQYDVMGM-UHFFFAOYSA-N
XLogP1.81
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 51.81
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-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 54930241
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
N-(4-chloro-3-pyridinyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 83167318
3-chloro-4-(2-methylsulfonylethylsulfonylamino)benzenecarbothioamide
CID 107808692
N-(4-amino-2-cyanophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54929854
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 60911752
4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 80695700
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808707
3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 107808694
N-(2-amino-5-fluorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 63257228

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide (CID 107808689) is 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide is Cc1[nH]ncc1S(=O)(=O)Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is KEHYVMBQYDVMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S2/c1-6-10(5-14-15-6)20(17,18)16-9-3-2-7(11(13)19)4-8(9)12/h2-5,16H,1H3,(H2,13,19)(H,14,15).
What are the key properties of 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide?
3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 330.82 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 107808689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).