3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide

C10H10N4O2S2 — CID 54937180

IUPAC3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)c2cn[nH]c2)c1
InChIInChI=1S/C10H10N4O2S2/c11-10(17)7-2-1-3-8(4-7)14-18(15,16)9-5-12-13-6-9/h1-6,14H,(H2,11,17)(H,12,13)
InChIKeySZGJGLUTOCUWAO-UHFFFAOYSA-N
MW282.35 g/mol
LogP0.84
Rot. Bonds4

About 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide

3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide (PubChem CID 54937180) has the molecular formula C10H10N4O2S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
PubChem CID54937180
Molecular FormulaC10H10N4O2S2
Molecular Weight282.35 g/mol
Exact Mass282.02
IUPAC Name3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)c2cn[nH]c2)c1
InChIInChI=1S/C10H10N4O2S2/c11-10(17)7-2-1-3-8(4-7)14-18(15,16)9-5-12-13-6-9/h1-6,14H,(H2,11,17)(H,12,13)
InChIKeySZGJGLUTOCUWAO-UHFFFAOYSA-N
XLogP0.84
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 50.84
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-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
N-(3-methylsulfonylphenyl)-1H-pyrazole-4-sulfonamide
CID 47267601
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
N-[3-(tetrazol-1-yl)phenyl]-1H-pyrazole-4-sulfonamide
CID 61250480
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 60916897
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 61274374
N-(3,4-difluorophenyl)-1H-pyrazole-4-sulfonamide
CID 60912012
N-[4-(aminomethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 54936916
N-(4-amino-3-bromophenyl)-1H-pyrazole-4-sulfonamide
CID 82861812
N-[3-(2-methoxyethoxy)phenyl]-1H-pyrazole-4-sulfonamide
CID 47267959
3-(cyclopentylsulfonylamino)benzenecarbothioamide
CID 105361104

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide (CID 54937180) is 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide is NC(=S)c1cccc(NS(=O)(=O)c2cn[nH]c2)c1.
What is the InChIKey of 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide?
The InChIKey is SZGJGLUTOCUWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S2/c11-10(17)7-2-1-3-8(4-7)14-18(15,16)9-5-12-13-6-9/h1-6,14H,(H2,11,17)(H,12,13).
What are the key properties of 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide?
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide has a molecular weight of 282.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 54937180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).