1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea

C15H14F2N2OS — CID 87656405

IUPAC1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea
SMILESCc1ccccc1CNC(=S)Nc1ccc(F)c(F)c1O
InChIInChI=1S/C15H14F2N2OS/c1-9-4-2-3-5-10(9)8-18-15(21)19-12-7-6-11(16)13(17)14(12)20/h2-7,20H,8H2,1H3,(H2,18,19,21)
InChIKeyVTHDARXLMHFGPJ-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.47
Rot. Bonds3

About 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea

1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea (PubChem CID 87656405) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea
PubChem CID87656405
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea
SMILESCc1ccccc1CNC(=S)Nc1ccc(F)c(F)c1O
InChIInChI=1S/C15H14F2N2OS/c1-9-4-2-3-5-10(9)8-18-15(21)19-12-7-6-11(16)13(17)14(12)20/h2-7,20H,8H2,1H3,(H2,18,19,21)
InChIKeyVTHDARXLMHFGPJ-UHFFFAOYSA-N
XLogP3.47
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
1-(3-fluoro-4-hydroxy-5-phosphanylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 142879634
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
2,3-difluoro-N-[(2-methylphenyl)methyl]benzamide
CID 62649874
(2-methylphenyl)methylthiourea
CID 18399980
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551
N'-(2-fluorophenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945445
4-N-[(2-methylphenyl)methyl]-2-N-(2,3,4-trifluorophenyl)pyridine-2,4-dicarboxamide
CID 109085587

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea?
The IUPAC name of 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea (CID 87656405) is 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea is Cc1ccccc1CNC(=S)Nc1ccc(F)c(F)c1O.
What is the InChIKey of 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea?
The InChIKey is VTHDARXLMHFGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-9-4-2-3-5-10(9)8-18-15(21)19-12-7-6-11(16)13(17)14(12)20/h2-7,20H,8H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea?
1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea has a molecular weight of 308.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]thiourea is sourced from PubChem (CID 87656405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).