1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

C17H15F3N2OS — CID 19058022

IUPAC1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2OS/c1-11(23)13-5-7-15(8-6-13)22-16(24)21-10-12-3-2-4-14(9-12)17(18,19)20/h2-9H,10H2,1H3,(H2,21,22,24)
InChIKeySERCMSAAXDSDOX-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.39
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 19058022) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID19058022
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2OS/c1-11(23)13-5-7-15(8-6-13)22-16(24)21-10-12-3-2-4-14(9-12)17(18,19)20/h2-9H,10H2,1H3,(H2,21,22,24)
InChIKeySERCMSAAXDSDOX-UHFFFAOYSA-N
XLogP4.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.39
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-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 12622964
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
CID 34555128

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (CID 19058022) is 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is CC(=O)c1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is SERCMSAAXDSDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-11(23)13-5-7-15(8-6-13)22-16(24)21-10-12-3-2-4-14(9-12)17(18,19)20/h2-9H,10H2,1H3,(H2,21,22,24).
What are the key properties of 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 352.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 19058022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).