1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea

C17H16F2N2O2S — CID 2206082

IUPAC1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2C)cc1
InChIInChI=1S/C17H16F2N2O2S/c1-10-9-14(23-16(18)19)7-8-15(10)21-17(24)20-13-5-3-12(4-6-13)11(2)22/h3-9,16H,1-2H3,(H2,20,21,24)
InChIKeyVJGHNFYWSGWGPS-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.61
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea

1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea (PubChem CID 2206082) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
PubChem CID2206082
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2C)cc1
InChIInChI=1S/C17H16F2N2O2S/c1-10-9-14(23-16(18)19)7-8-15(10)21-17(24)20-13-5-3-12(4-6-13)11(2)22/h3-9,16H,1-2H3,(H2,20,21,24)
InChIKeyVJGHNFYWSGWGPS-UHFFFAOYSA-N
XLogP4.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.61
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-(4-Methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 971336
4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
CID 2108618
Methyl (4-{[(3-methoxybenzyl)carbamothioyl]amino}phenyl)acetate
CID 945291
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
N-[(4-methoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 884904
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-{[4-(dimethylamino)phenyl]carbamothioyl}-3-methoxybenzamide
CID 883668
1-[4-(Difluoromethoxy)-2-methylphenyl]-3-(2-phenylethyl)thiourea
CID 969883
3-butoxy-N-{[3-(trifluoromethyl)phenyl]carbamothioyl}benzamide
CID 2284329
N-(4-sec-butylphenyl)-N'-(4-methoxy-2-methylphenyl)thiourea
CID 2957171
2-[3-[[3-(trifluoromethoxy)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533552
2-[2-[[[3-(trifluoromethoxy)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
CID 44533563

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea (CID 2206082) is 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea is CC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The InChIKey is VJGHNFYWSGWGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c1-10-9-14(23-16(18)19)7-8-15(10)21-17(24)20-13-5-3-12(4-6-13)11(2)22/h3-9,16H,1-2H3,(H2,20,21,24).
What are the key properties of 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea has a molecular weight of 350.39 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea is sourced from PubChem (CID 2206082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).