1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea

C21H22ClFN4S — CID 19342997

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1
InChIInChI=1S/C21H22ClFN4S/c1-4-15-8-10-16(11-9-15)24-21(28)25-20-13(2)26-27(14(20)3)12-17-18(22)6-5-7-19(17)23/h5-11H,4,12H2,1-3H3,(H2,24,25,28)
InChIKeyGCSIYUMLWDAHMX-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.71
Rot. Bonds5

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea (PubChem CID 19342997) has the molecular formula C21H22ClFN4S and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea
PubChem CID19342997
Molecular FormulaC21H22ClFN4S
Molecular Weight416.95 g/mol
Exact Mass416.12
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1
InChIInChI=1S/C21H22ClFN4S/c1-4-15-8-10-16(11-9-15)24-21(28)25-20-13(2)26-27(14(20)3)12-17-18(22)6-5-7-19(17)23/h5-11H,4,12H2,1-3H3,(H2,24,25,28)
InChIKeyGCSIYUMLWDAHMX-UHFFFAOYSA-N
XLogP5.71
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19343005
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343935
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 19342860
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326731
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 19679277
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19328757
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401309
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343777

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea (CID 19342997) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
The InChIKey is GCSIYUMLWDAHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4S/c1-4-15-8-10-16(11-9-15)24-21(28)25-20-13(2)26-27(14(20)3)12-17-18(22)6-5-7-19(17)23/h5-11H,4,12H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea has a molecular weight of 416.95 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 19342997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).