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

C19H18BrClN4O2S — CID 19397058

IUPAC1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)c(OC)c1
InChIInChI=1S/C19H18BrClN4O2S/c1-26-13-7-8-16(17(9-13)27-2)22-19(28)23-18-14(20)11-25(24-18)10-12-5-3-4-6-15(12)21/h3-9,11H,10H2,1-2H3,(H2,22,23,24,28)
InChIKeyBIEMONMEJYCMQQ-UHFFFAOYSA-N
MW481.80 g/mol
LogP5.17
Rot. Bonds6

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

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 19397058) has the molecular formula C19H18BrClN4O2S and a molecular weight of 481.80 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID19397058
Molecular FormulaC19H18BrClN4O2S
Molecular Weight481.80 g/mol
Exact Mass480.00
IUPAC Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)c(OC)c1
InChIInChI=1S/C19H18BrClN4O2S/c1-26-13-7-8-16(17(9-13)27-2)22-19(28)23-18-14(20)11-25(24-18)10-12-5-3-4-6-15(12)21/h3-9,11H,10H2,1-2H3,(H2,22,23,24,28)
InChIKeyBIEMONMEJYCMQQ-UHFFFAOYSA-N
XLogP5.17
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.80
LogP ≤ 55.17
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

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzenesulfonamide
CID 22205775
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19287018
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19397182
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324914
1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399204
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399344
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19397175

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea (CID 19397058) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)c(OC)c1.
What is the InChIKey of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is BIEMONMEJYCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2S/c1-26-13-7-8-16(17(9-13)27-2)22-19(28)23-18-14(20)11-25(24-18)10-12-5-3-4-6-15(12)21/h3-9,11H,10H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 481.80 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19397058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).