1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea

C17H13BrCl2N4S — CID 19676847

IUPAC1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
SMILESS=C(Nc1ccccc1Cl)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C17H13BrCl2N4S/c18-13-10-24(9-11-5-7-12(19)8-6-11)23-16(13)22-17(25)21-15-4-2-1-3-14(15)20/h1-8,10H,9H2,(H2,21,22,23,25)
InChIKeyJULXDBBXHKVQHV-UHFFFAOYSA-N
MW456.20 g/mol
LogP5.81
Rot. Bonds4

About 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea (PubChem CID 19676847) has the molecular formula C17H13BrCl2N4S and a molecular weight of 456.20 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
PubChem CID19676847
Molecular FormulaC17H13BrCl2N4S
Molecular Weight456.20 g/mol
Exact Mass453.94
IUPAC Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
SMILESS=C(Nc1ccccc1Cl)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C17H13BrCl2N4S/c18-13-10-24(9-11-5-7-12(19)8-6-11)23-16(13)22-17(25)21-15-4-2-1-3-14(15)20/h1-8,10H,9H2,(H2,21,22,23,25)
InChIKeyJULXDBBXHKVQHV-UHFFFAOYSA-N
XLogP5.81
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.20
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 4772093
1-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397308
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17376054
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylthiourea
CID 19676880
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405685
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea (CID 19676847) is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea is S=C(Nc1ccccc1Cl)Nc1nn(Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea?
The InChIKey is JULXDBBXHKVQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N4S/c18-13-10-24(9-11-5-7-12(19)8-6-11)23-16(13)22-17(25)21-15-4-2-1-3-14(15)20/h1-8,10H,9H2,(H2,21,22,23,25).
What are the key properties of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea?
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea has a molecular weight of 456.20 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea is sourced from PubChem (CID 19676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).