1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea

C20H20BrClN4OS — CID 19679209

IUPAC1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1c(C)nn(Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H20BrClN4OS/c1-12-19(13(2)26(25-12)11-14-4-6-15(21)7-5-14)24-20(28)23-17-10-16(22)8-9-18(17)27-3/h4-10H,11H2,1-3H3,(H2,23,24,28)
InChIKeyUUTLZXGZIQODEL-UHFFFAOYSA-N
MW479.83 g/mol
LogP5.78
Rot. Bonds5

About 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea

1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea (PubChem CID 19679209) has the molecular formula C20H20BrClN4OS and a molecular weight of 479.83 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea
PubChem CID19679209
Molecular FormulaC20H20BrClN4OS
Molecular Weight479.83 g/mol
Exact Mass478.02
IUPAC Name1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1c(C)nn(Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H20BrClN4OS/c1-12-19(13(2)26(25-12)11-14-4-6-15(21)7-5-14)24-20(28)23-17-10-16(22)8-9-18(17)27-3/h4-10H,11H2,1-3H3,(H2,23,24,28)
InChIKeyUUTLZXGZIQODEL-UHFFFAOYSA-N
XLogP5.78
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
CID 970116
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19679179
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19344582
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447739
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19679212
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea (CID 19679209) is 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea is COc1ccc(Cl)cc1NC(=S)Nc1c(C)nn(Cc2ccc(Br)cc2)c1C.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The InChIKey is UUTLZXGZIQODEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4OS/c1-12-19(13(2)26(25-12)11-14-4-6-15(21)7-5-14)24-20(28)23-17-10-16(22)8-9-18(17)27-3/h4-10H,11H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea?
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea has a molecular weight of 479.83 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea is sourced from PubChem (CID 19679209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).