1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea

C18H20F3N3S — CID 5092422

IUPAC1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3S/c1-24(2)16-8-6-15(7-9-16)23-17(25)22-11-10-13-4-3-5-14(12-13)18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H2,22,23,25)
InChIKeyVJXLFUWZDXASHS-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.30
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea

1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea (PubChem CID 5092422) has the molecular formula C18H20F3N3S and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
PubChem CID5092422
Molecular FormulaC18H20F3N3S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3S/c1-24(2)16-8-6-15(7-9-16)23-17(25)22-11-10-13-4-3-5-14(12-13)18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H2,22,23,25)
InChIKeyVJXLFUWZDXASHS-UHFFFAOYSA-N
XLogP4.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3803335
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3596467
1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 3594293
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3766873
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 3846037
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
1-[[4-(dimethylamino)phenyl]methyl]-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2796659
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea (CID 5092422) is 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea is CN(C)c1ccc(NC(=S)NCCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
The InChIKey is VJXLFUWZDXASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3S/c1-24(2)16-8-6-15(7-9-16)23-17(25)22-11-10-13-4-3-5-14(12-13)18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea?
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea has a molecular weight of 367.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea is sourced from PubChem (CID 5092422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).