N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

C13H12BrClN4OS — CID 996010

IUPACN-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl
InChIInChI=1S/C13H12BrClN4OS/c1-7-10(15)11(19(2)18-7)12(20)17-13(21)16-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,16,17,20,21)
InChIKeyZHRTZKGKXNCRJU-UHFFFAOYSA-N
MW387.69 g/mol
LogP3.27
Rot. Bonds2

About N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 996010) has the molecular formula C13H12BrClN4OS and a molecular weight of 387.69 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID996010
Molecular FormulaC13H12BrClN4OS
Molecular Weight387.69 g/mol
Exact Mass385.96
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl
InChIInChI=1S/C13H12BrClN4OS/c1-7-10(15)11(19(2)18-7)12(20)17-13(21)16-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,16,17,20,21)
InChIKeyZHRTZKGKXNCRJU-UHFFFAOYSA-N
XLogP3.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 53.27
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

N-(2-bromophenyl)-N'-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]thiourea
CID 1226311
4-chloro-2,5-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 4244251
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 842656
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842888
2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2,4-difluorophenyl)hydrazinecarbothioamide
CID 2205454
N-(4-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 50751453
N-(3-bromophenyl)-4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 50751466
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 5140190
N-(4-bromo-2-fluorophenyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide
CID 19266709
N-(4-bromo-2-fluorophenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 19476896
1-[(4-Chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-(4-fluorophenyl)thiourea
CID 22305890
N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 776846

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (CID 996010) is N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is ZHRTZKGKXNCRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4OS/c1-7-10(15)11(19(2)18-7)12(20)17-13(21)16-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,16,17,20,21).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 387.69 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 996010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).