1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea

C19H18F2N4OS — CID 19343353

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)Nc3ccccc3OC(F)F)cn2)cc1
InChIInChI=1S/C19H18F2N4OS/c1-13-6-8-14(9-7-13)11-25-12-15(10-22-25)23-19(27)24-16-4-2-3-5-17(16)26-18(20)21/h2-10,12,18H,11H2,1H3,(H2,23,24,27)
InChIKeyTXKOKBROUDXQGH-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.65
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343353) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19343353
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccc(Cn2cc(NC(=S)Nc3ccccc3OC(F)F)cn2)cc1
InChIInChI=1S/C19H18F2N4OS/c1-13-6-8-14(9-7-13)11-25-12-15(10-22-25)23-19(27)24-16-4-2-3-5-17(16)26-18(20)21/h2-10,12,18H,11H2,1H3,(H2,23,24,27)
InChIKeyTXKOKBROUDXQGH-UHFFFAOYSA-N
XLogP4.65
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19343353) is 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccc(Cn2cc(NC(=S)Nc3ccccc3OC(F)F)cn2)cc1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is TXKOKBROUDXQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c1-13-6-8-14(9-7-13)11-25-12-15(10-22-25)23-19(27)24-16-4-2-3-5-17(16)26-18(20)21/h2-10,12,18H,11H2,1H3,(H2,23,24,27).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 388.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).