1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

C18H16F2N4OS — CID 23912233

IUPAC1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2ccc(F)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16F2N4OS/c1-11-16(17(25)24(23(11)2)13-6-4-3-5-7-13)22-18(26)21-12-8-9-14(19)15(20)10-12/h3-10H,1-2H3,(H2,21,22,26)
InChIKeyJYGSTUSKVDKGIR-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.57
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (PubChem CID 23912233) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
PubChem CID23912233
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
SMILESCc1c(NC(=S)Nc2ccc(F)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H16F2N4OS/c1-11-16(17(25)24(23(11)2)13-6-4-3-5-7-13)22-18(26)21-12-8-9-14(19)15(20)10-12/h3-10H,1-2H3,(H2,21,22,26)
InChIKeyJYGSTUSKVDKGIR-UHFFFAOYSA-N
XLogP3.57
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.57
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 23855913
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
1-(5-chloro-2-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23939039
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiourea
CID 25039554
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-ethylphenyl)carbamothioylamino]benzamide
CID 23737667
1-butan-2-yl-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 3904120
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
3-chloro-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]benzamide
CID 1298459
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 9447246
5-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-fluorobenzamide
CID 46615911
N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46615919

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea (CID 23912233) is 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is Cc1c(NC(=S)Nc2ccc(F)c(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
The InChIKey is JYGSTUSKVDKGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-11-16(17(25)24(23(11)2)13-6-4-3-5-7-13)22-18(26)21-12-8-9-14(19)15(20)10-12/h3-10H,1-2H3,(H2,21,22,26).
What are the key properties of 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea?
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea has a molecular weight of 374.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea is sourced from PubChem (CID 23912233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).