4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide

C19H17BrN4O2S — CID 1226341

IUPAC4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-26-17-5-3-2-4-16(17)22-19(27)23-18(25)14-8-6-13(7-9-14)11-24-12-15(20)10-21-24/h2-10,12H,11H2,1H3,(H2,22,23,25,27)
InChIKeyNLTHBNQDXUQATI-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.83
Rot. Bonds5

About 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide

4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 1226341) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide
PubChem CID1226341
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-26-17-5-3-2-4-16(17)22-19(27)23-18(25)14-8-6-13(7-9-14)11-24-12-15(20)10-21-24/h2-10,12H,11H2,1H3,(H2,22,23,25,27)
InChIKeyNLTHBNQDXUQATI-UHFFFAOYSA-N
XLogP3.83
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)carbamothioyl]-1,3-diphenylpyrazole-4-carboxamide
CID 72707651
N-[(4-methoxyphenyl)carbamothioyl]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 72707724
4-(3-((1H-pyrazol-4-yl)methyl)ureido)-N-(2-methoxyphenyl)benzamide
CID 135223441
N-(2-methoxyphenyl)-4-pyrazol-1-ylbenzamide
CID 2988620
2-Fluoro-N-[(E)-N'-(2-methoxyphenyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-YL)methyl]carbamimidoyl]benzamide
CID 46293978
butyl 4-{[({4-[(4-bromo-1H-pyrazol-1-yl)methyl]benzoyl}amino)carbothioyl]amino}benzoate
CID 1763988
1-[2-(Difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343353
Methyl 2-[[4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344678
Methyl 2-[[4-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344683
1-[4-Bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397157
1-[4-Bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397395
1-[4-Bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19399158

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide (CID 1226341) is 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide is COc1ccccc1NC(=S)NC(=O)c1ccc(Cn2cc(Br)cn2)cc1.
What is the InChIKey of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is NLTHBNQDXUQATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-26-17-5-3-2-4-16(17)22-19(27)23-18(25)14-8-6-13(7-9-14)11-24-12-15(20)10-21-24/h2-10,12H,11H2,1H3,(H2,22,23,25,27).
What are the key properties of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide?
4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 445.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(2-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1226341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).