1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea

C17H18F2N2OS — CID 17284915

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2ccc(C)cc2OC(F)F)c1
InChIInChI=1S/C17H18F2N2OS/c1-10-4-6-12(3)14(8-10)21-17(23)20-13-7-5-11(2)9-15(13)22-16(18)19/h4-9,16H,1-3H3,(H2,20,21,23)
InChIKeyMHEZDMCWCFNMJZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.02
Rot. Bonds4

About 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 17284915) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID17284915
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2ccc(C)cc2OC(F)F)c1
InChIInChI=1S/C17H18F2N2OS/c1-10-4-6-12(3)14(8-10)21-17(23)20-13-7-5-11(2)9-15(13)22-16(18)19/h4-9,16H,1-3H3,(H2,20,21,23)
InChIKeyMHEZDMCWCFNMJZ-UHFFFAOYSA-N
XLogP5.02
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587
1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 6901845
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
CID 2955213
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445654
1,3-bis(2-methoxy-4-methylphenyl)thiourea
CID 17370539
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19688041
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395096
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342489
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea (CID 17284915) is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)Nc2ccc(C)cc2OC(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is MHEZDMCWCFNMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-10-4-6-12(3)14(8-10)21-17(23)20-13-7-5-11(2)9-15(13)22-16(18)19/h4-9,16H,1-3H3,(H2,20,21,23).
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea?
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 336.41 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 17284915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).