1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea

C19H18ClFN4S — CID 19401220

IUPAC1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)c(C)c1
InChIInChI=1S/C19H18ClFN4S/c1-12-6-7-17(13(2)8-12)22-19(26)23-18-16(20)11-25(24-18)10-14-4-3-5-15(21)9-14/h3-9,11H,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyQEHUIAADBJQFNL-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.15
Rot. Bonds4

About 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 19401220) has the molecular formula C19H18ClFN4S and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID19401220
Molecular FormulaC19H18ClFN4S
Molecular Weight388.90 g/mol
Exact Mass388.09
IUPAC Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)c(C)c1
InChIInChI=1S/C19H18ClFN4S/c1-12-6-7-17(13(2)8-12)22-19(26)23-18-16(20)11-25(24-18)10-14-4-3-5-15(21)9-14/h3-9,11H,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyQEHUIAADBJQFNL-UHFFFAOYSA-N
XLogP5.15
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.15
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-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 17375257
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19401229
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19401246
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19402779
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea (CID 19401220) is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)c(C)c1.
What is the InChIKey of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is QEHUIAADBJQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4S/c1-12-6-7-17(13(2)8-12)22-19(26)23-18-16(20)11-25(24-18)10-14-4-3-5-15(21)9-14/h3-9,11H,10H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea?
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 388.90 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 19401220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).