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

C17H11BrCl4N4S — CID 19399092

IUPAC1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C17H11BrCl4N4S/c18-12-8-26(7-9-1-2-10(19)5-14(9)21)25-16(12)24-17(27)23-11-3-4-13(20)15(22)6-11/h1-6,8H,7H2,(H2,23,24,25,27)
InChIKeyMKFNDKMXFDEQJL-UHFFFAOYSA-N
MW525.09 g/mol
LogP7.12
Rot. Bonds4

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

1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 19399092) has the molecular formula C17H11BrCl4N4S and a molecular weight of 525.09 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
PubChem CID19399092
Molecular FormulaC17H11BrCl4N4S
Molecular Weight525.09 g/mol
Exact Mass521.86
IUPAC Name1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C17H11BrCl4N4S/c18-12-8-26(7-9-1-2-10(19)5-14(9)21)25-16(12)24-17(27)23-11-3-4-13(20)15(22)6-11/h1-6,8H,7H2,(H2,23,24,25,27)
InChIKeyMKFNDKMXFDEQJL-UHFFFAOYSA-N
XLogP7.12
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 57.12
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-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19397460
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399082
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 1295059
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19397193
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dichlorophenyl)thiourea
CID 19397433
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
CID 17266174

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea (CID 19399092) is 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is MKFNDKMXFDEQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl4N4S/c18-12-8-26(7-9-1-2-10(19)5-14(9)21)25-16(12)24-17(27)23-11-3-4-13(20)15(22)6-11/h1-6,8H,7H2,(H2,23,24,25,27).
What are the key properties of 1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea?
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 525.09 g/mol, XLogP of 7.12, 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-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19399092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).