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

C19H18F2N4S — CID 19677119

IUPAC1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C19H18F2N4S/c1-12-18(23-19(26)22-17-5-3-4-16(21)10-17)13(2)25(24-12)11-14-6-8-15(20)9-7-14/h3-10H,11H2,1-2H3,(H2,22,23,26)
InChIKeyFHYUMVDOFIBNTM-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.64
Rot. Bonds4

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

1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19677119) has the molecular formula C19H18F2N4S and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19677119
Molecular FormulaC19H18F2N4S
Molecular Weight372.44 g/mol
Exact Mass372.12
IUPAC Name1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C19H18F2N4S/c1-12-18(23-19(26)22-17-5-3-4-16(21)10-17)13(2)25(24-12)11-14-6-8-15(20)9-7-14/h3-10H,11H2,1-2H3,(H2,22,23,26)
InChIKeyFHYUMVDOFIBNTM-UHFFFAOYSA-N
XLogP4.64
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.64
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-(3-acetylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17300732
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(3-chloro-4-methylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677134
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
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-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19677121
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343539
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19677119) is 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is FHYUMVDOFIBNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4S/c1-12-18(23-19(26)22-17-5-3-4-16(21)10-17)13(2)25(24-12)11-14-6-8-15(20)9-7-14/h3-10H,11H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 372.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19677119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).