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

C16H15F3N2S — CID 100627942

IUPAC1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H15F3N2S/c1-11-3-2-4-12(9-11)10-20-15(22)21-14-7-5-13(6-8-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyKRZBFRGKKNAGTE-UHFFFAOYSA-N
MW324.37 g/mol
LogP4.50
Rot. Bonds3

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

1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100627942) has the molecular formula C16H15F3N2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100627942
Molecular FormulaC16H15F3N2S
Molecular Weight324.37 g/mol
Exact Mass324.09
IUPAC Name1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H15F3N2S/c1-11-3-2-4-12(9-11)10-20-15(22)21-14-7-5-13(6-8-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22)
InChIKeyKRZBFRGKKNAGTE-UHFFFAOYSA-N
XLogP4.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 108996969
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 3615848
1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
CID 3654029
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
N-[2-(3-methylphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63539979
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3686008

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100627942) is 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1cccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KRZBFRGKKNAGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2S/c1-11-3-2-4-12(9-11)10-20-15(22)21-14-7-5-13(6-8-14)16(17,18)19/h2-9H,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 324.37 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100627942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).