1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea

C18H16F2N4S — CID 19676977

IUPAC1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1ccc(Cn2ccc(NC(=S)Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C18H16F2N4S/c1-12-2-4-13(5-3-12)11-24-9-8-17(23-24)22-18(25)21-16-7-6-14(19)10-15(16)20/h2-10H,11H2,1H3,(H2,21,22,23,25)
InChIKeySGKUBEGEBCCOKU-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.33
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea

1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19676977) has the molecular formula C18H16F2N4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19676977
Molecular FormulaC18H16F2N4S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1ccc(Cn2ccc(NC(=S)Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C18H16F2N4S/c1-12-2-4-13(5-3-12)11-24-9-8-17(23-24)22-18(25)21-16-7-6-14(19)10-15(16)20/h2-10H,11H2,1H3,(H2,21,22,23,25)
InChIKeySGKUBEGEBCCOKU-UHFFFAOYSA-N
XLogP4.33
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.33
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-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395096
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236
1-(2-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17299221
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19285133
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
CID 4772393
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395370
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399335
2,5-difluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201923
3-fluoro-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284554
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401283
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19676977) is 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea is Cc1ccc(Cn2ccc(NC(=S)Nc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is SGKUBEGEBCCOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4S/c1-12-2-4-13(5-3-12)11-24-9-8-17(23-24)22-18(25)21-16-7-6-14(19)10-15(16)20/h2-10H,11H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 358.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19676977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).