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

C20H21BrN4OS — CID 19679179

IUPAC1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C20H21BrN4OS/c1-13-19(23-20(27)22-17-8-10-18(26-3)11-9-17)14(2)25(24-13)12-15-4-6-16(21)7-5-15/h4-11H,12H2,1-3H3,(H2,22,23,27)
InChIKeyXIRSPRSOPJTMEU-UHFFFAOYSA-N
MW445.39 g/mol
LogP5.13
Rot. Bonds5

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

1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea (PubChem CID 19679179) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
PubChem CID19679179
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1
InChIInChI=1S/C20H21BrN4OS/c1-13-19(23-20(27)22-17-8-10-18(26-3)11-9-17)14(2)25(24-13)12-15-4-6-16(21)7-5-15/h4-11H,12H2,1-3H3,(H2,22,23,27)
InChIKeyXIRSPRSOPJTMEU-UHFFFAOYSA-N
XLogP5.13
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.13
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-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 19679209
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19342579
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-propan-2-ylphenyl)thiourea
CID 19677036
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343810
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19679212

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea (CID 19679179) is 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is XIRSPRSOPJTMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-13-19(23-20(27)22-17-8-10-18(26-3)11-9-17)14(2)25(24-13)12-15-4-6-16(21)7-5-15/h4-11H,12H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea?
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 445.39 g/mol, XLogP of 5.13, 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-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 19679179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).