2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide

C12H13ClN4S — CID 114253632

IUPAC2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide
SMILESCc1cc(Nc2cccc(Cl)c2C(N)=S)nn1C
InChIInChI=1S/C12H13ClN4S/c1-7-6-10(16-17(7)2)15-9-5-3-4-8(13)11(9)12(14)18/h3-6H,1-2H3,(H2,14,18)(H,15,16)
InChIKeyORWDLLBHFWEZRF-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.76
Rot. Bonds3

About 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide

2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide (PubChem CID 114253632) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide
PubChem CID114253632
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide
SMILESCc1cc(Nc2cccc(Cl)c2C(N)=S)nn1C
InChIInChI=1S/C12H13ClN4S/c1-7-6-10(16-17(7)2)15-9-5-3-4-8(13)11(9)12(14)18/h3-6H,1-2H3,(H2,14,18)(H,15,16)
InChIKeyORWDLLBHFWEZRF-UHFFFAOYSA-N
XLogP2.76
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-bromo-6-[(1,5-dimethylpyrazol-3-yl)amino]benzoic acid
CID 114253920
2-chloro-6-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 62501590
5-(2,3-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756683
2-[(1,5-dimethylpyrazol-3-yl)amino]-6-methylsulfanylbenzoic acid
CID 114253919
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
2-chloro-6-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 62501918
2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 62501593
2-fluoro-6-[(1-methylpyrazol-3-yl)amino]benzenecarbothioamide
CID 79779455
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
3-(2-carbamothioyl-3-chloroanilino)benzamide
CID 107811431

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide (CID 114253632) is 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide is Cc1cc(Nc2cccc(Cl)c2C(N)=S)nn1C.
What is the InChIKey of 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide?
The InChIKey is ORWDLLBHFWEZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-7-6-10(16-17(7)2)15-9-5-3-4-8(13)11(9)12(14)18/h3-6H,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide?
2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide has a molecular weight of 280.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1,5-dimethylpyrazol-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114253632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).