(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C17H10Cl3F3N2OS — CID 17104886

IUPAC(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10Cl3F3N2OS/c18-11-4-1-9(12(19)8-11)2-6-15(26)25-16(27)24-14-5-3-10(7-13(14)20)17(21,22)23/h1-8H,(H2,24,25,26,27)/b6-2+
InChIKeyOUYLIDTUPSQVFV-QHHAFSJGSA-N
MW453.70 g/mol
LogP6.19
Rot. Bonds3

About (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 17104886) has the molecular formula C17H10Cl3F3N2OS and a molecular weight of 453.70 g/mol. Its IUPAC name is (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID17104886
Molecular FormulaC17H10Cl3F3N2OS
Molecular Weight453.70 g/mol
Exact Mass451.95
IUPAC Name(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10Cl3F3N2OS/c18-11-4-1-9(12(19)8-11)2-6-15(26)25-16(27)24-14-5-3-10(7-13(14)20)17(21,22)23/h1-8H,(H2,24,25,26,27)/b6-2+
InChIKeyOUYLIDTUPSQVFV-QHHAFSJGSA-N
XLogP6.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 17115724
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid
CID 6294188
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675
(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17115431
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6126200
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
(E)-3-(2,4-dichlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 2541559
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3967066

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 17104886) is (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is OUYLIDTUPSQVFV-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H10Cl3F3N2OS/c18-11-4-1-9(12(19)8-11)2-6-15(26)25-16(27)24-14-5-3-10(7-13(14)20)17(21,22)23/h1-8H,(H2,24,25,26,27)/b6-2+.
What are the key properties of (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 453.70 g/mol, XLogP of 6.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 17104886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).