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

C19H17BrN4O2S — CID 3555189

IUPAC4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-26-17-8-6-16(7-9-17)22-19(27)23-18(25)14-4-2-13(3-5-14)11-24-12-15(20)10-21-24/h2-10,12H,11H2,1H3,(H2,22,23,25,27)
InChIKeyWWEJMBMDGGGUMZ-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.83
Rot. Bonds5

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

4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 3555189) 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-[(4-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide
PubChem CID3555189
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-26-17-8-6-16(7-9-17)22-19(27)23-18(25)14-4-2-13(3-5-14)11-24-12-15(20)10-21-24/h2-10,12H,11H2,1H3,(H2,22,23,25,27)
InChIKeyWWEJMBMDGGGUMZ-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

methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35323460
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
4-(4-bromopyrazol-1-yl)-N-(4-methoxyphenyl)benzamide
CID 38761721
4-[(4-bromopyrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 35529421
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
CID 168521847
4-[(4-bromopyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35323499
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[(4-bromopyrazol-1-yl)methyl]-N-(cyclobutylmethyl)benzamide
CID 95756450
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide (CID 3555189) is 4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide is COc1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1.
What is the InChIKey of 4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is WWEJMBMDGGGUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-26-17-8-6-16(7-9-17)22-19(27)23-18(25)14-4-2-13(3-5-14)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-[(4-methoxyphenyl)carbamothioyl]benzamide?
4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-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-[(4-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3555189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).