1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea

C20H18F3N3O2S — CID 144584980

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
SMILESCN(C(=S)N(c1ccc(O)cc1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O2S/c1-19(2,12-27)26(14-6-8-16(28)9-7-14)18(29)25(3)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,12,28H,1-3H3
InChIKeyVAWWKJRTWKXPBF-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.49
Rot. Bonds4

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea (PubChem CID 144584980) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
PubChem CID144584980
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
SMILESCN(C(=S)N(c1ccc(O)cc1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O2S/c1-19(2,12-27)26(14-6-8-16(28)9-7-14)18(29)25(3)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,12,28H,1-3H3
InChIKeyVAWWKJRTWKXPBF-UHFFFAOYSA-N
XLogP4.49
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate
CID 174317621
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea
CID 154932648
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
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CID 107735111
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4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide
CID 174183361

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea (CID 144584980) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea is CN(C(=S)N(c1ccc(O)cc1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea?
The InChIKey is VAWWKJRTWKXPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-19(2,12-27)26(14-6-8-16(28)9-7-14)18(29)25(3)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,12,28H,1-3H3.
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea has a molecular weight of 421.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea is sourced from PubChem (CID 144584980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).