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

C18H19F3N2S — CID 100611927

IUPAC1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(CCCNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3N2S/c1-13-4-6-14(7-5-13)3-2-12-22-17(24)23-16-10-8-15(9-11-16)18(19,20)21/h4-11H,2-3,12H2,1H3,(H2,22,23,24)
InChIKeyMKZZGAZQRQCCNM-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.93
Rot. Bonds5

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

1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100611927) has the molecular formula C18H19F3N2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100611927
Molecular FormulaC18H19F3N2S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(CCCNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3N2S/c1-13-4-6-14(7-5-13)3-2-12-22-17(24)23-16-10-8-15(9-11-16)18(19,20)21/h4-11H,2-3,12H2,1H3,(H2,22,23,24)
InChIKeyMKZZGAZQRQCCNM-UHFFFAOYSA-N
XLogP4.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7136889

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100611927) is 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1ccc(CCCNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MKZZGAZQRQCCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2S/c1-13-4-6-14(7-5-13)3-2-12-22-17(24)23-16-10-8-15(9-11-16)18(19,20)21/h4-11H,2-3,12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 352.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100611927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).