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

C19H18ClFN4S — CID 19401292

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c1C
InChIInChI=1S/C19H18ClFN4S/c1-12-4-3-5-17(13(12)2)22-19(26)23-18-8-9-25(24-18)11-14-6-7-15(21)10-16(14)20/h3-10H,11H2,1-2H3,(H2,22,23,24,26)
InChIKeySIRYRVLDBRKSHS-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.15
Rot. Bonds4

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

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 19401292) has the molecular formula C19H18ClFN4S and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID19401292
Molecular FormulaC19H18ClFN4S
Molecular Weight388.90 g/mol
Exact Mass388.09
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c1C
InChIInChI=1S/C19H18ClFN4S/c1-12-4-3-5-17(13(12)2)22-19(26)23-18-8-9-25(24-18)11-14-6-7-15(21)10-16(14)20/h3-10H,11H2,1-2H3,(H2,22,23,24,26)
InChIKeySIRYRVLDBRKSHS-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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401283
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19396989
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-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397343
1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 2207015
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea (CID 19401292) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c1C.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is SIRYRVLDBRKSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4S/c1-12-4-3-5-17(13(12)2)22-19(26)23-18-8-9-25(24-18)11-14-6-7-15(21)10-16(14)20/h3-10H,11H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 19401292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).