N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide

C13H12BrClN4OS — CID 1226311

IUPACN-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C13H12BrClN4OS/c1-2-19-11(9(15)7-16-19)12(20)18-13(21)17-10-6-4-3-5-8(10)14/h3-7H,2H2,1H3,(H2,17,18,20,21)
InChIKeyQIZJEVWEWASDCJ-UHFFFAOYSA-N
MW387.69 g/mol
LogP3.45
Rot. Bonds3

About N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide

N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide (PubChem CID 1226311) 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-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide
PubChem CID1226311
Molecular FormulaC13H12BrClN4OS
Molecular Weight387.69 g/mol
Exact Mass385.96
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Cl)c1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C13H12BrClN4OS/c1-2-19-11(9(15)7-16-19)12(20)18-13(21)17-10-6-4-3-5-8(10)14/h3-7H,2H2,1H3,(H2,17,18,20,21)
InChIKeyQIZJEVWEWASDCJ-UHFFFAOYSA-N
XLogP3.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 53.45
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

1-(3,5-Dichloro-phenyl)-3-(2-methyl-2H-pyrazole-3-carbonyl)-thiourea
CID 755207
N-(2-bromophenyl)-N'-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]thiourea
CID 996010
4-bromo-N-(3-chlorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 973637
4-bromo-N-(3-chlorophenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 840303
4-bromo-N-(2-chlorophenyl)-2-ethylpyrazole-3-carboxamide
CID 892478
4-bromo-N-(2-chlorophenyl)-2-methylpyrazole-3-carboxamide
CID 2163570
N-(4-bromo-2-fluorophenyl)-4-chloro-1-methyl-1H-pyrazole-3-carboxamide
CID 903340
4-[(3-Chloro-4-fluorophenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
CID 17297998
N-(4-bromo-2-fluorophenyl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263276
N-(4-bromo-2-fluorophenyl)-1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271978
N-(4-bromo-2-fluorophenyl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19475805
N-(4-bromo-2-fluorophenyl)-4-chloro-1-ethylpyrazole-5-carboxamide
CID 19477186

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide (CID 1226311) is N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide is CCn1ncc(Cl)c1C(=O)NC(=S)Nc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide?
The InChIKey is QIZJEVWEWASDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4OS/c1-2-19-11(9(15)7-16-19)12(20)18-13(21)17-10-6-4-3-5-8(10)14/h3-7H,2H2,1H3,(H2,17,18,20,21).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide?
N-[(2-bromophenyl)carbamothioyl]-4-chloro-1-ethylpyrazole-5-carboxamide has a molecular weight of 387.69 g/mol, XLogP of 3.45, 3 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-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 1226311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).