2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide

C12H13ClN4O2S2 — CID 106217499

IUPAC2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1)c1cn[nH]c1
InChIInChI=1S/C12H13ClN4O2S2/c1-7(8-5-15-16-6-8)17-21(18,19)9-2-3-10(12(14)20)11(13)4-9/h2-7,17H,1H3,(H2,14,20)(H,15,16)
InChIKeyDOMVVCRGYXCVCL-UHFFFAOYSA-N
MW344.85 g/mol
LogP1.74
Rot. Bonds5

About 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide

2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide (PubChem CID 106217499) has the molecular formula C12H13ClN4O2S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
PubChem CID106217499
Molecular FormulaC12H13ClN4O2S2
Molecular Weight344.85 g/mol
Exact Mass344.02
IUPAC Name2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
SMILESCC(NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1)c1cn[nH]c1
InChIInChI=1S/C12H13ClN4O2S2/c1-7(8-5-15-16-6-8)17-21(18,19)9-2-3-10(12(14)20)11(13)4-9/h2-7,17H,1H3,(H2,14,20)(H,15,16)
InChIKeyDOMVVCRGYXCVCL-UHFFFAOYSA-N
XLogP1.74
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 51.74
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-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 104828407
3-amino-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208367
2-hydroxy-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208820
3,4-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854165
3-amino-4-bromo-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208303
2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208908
2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208885
4-(aminomethyl)-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106217429
N-[1-(4-propan-2-ylphenyl)ethyl]-1H-pyrazole-4-sulfonamide
CID 47363914
4-butan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854220
2-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-sulfonamide
CID 106217923
3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218593

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide (CID 106217499) is 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide is CC(NS(=O)(=O)c1ccc(C(N)=S)c(Cl)c1)c1cn[nH]c1.
What is the InChIKey of 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
The InChIKey is DOMVVCRGYXCVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S2/c1-7(8-5-15-16-6-8)17-21(18,19)9-2-3-10(12(14)20)11(13)4-9/h2-7,17H,1H3,(H2,14,20)(H,15,16).
What are the key properties of 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide?
2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide has a molecular weight of 344.85 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106217499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).