(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide

C17H12ClF3N2OS — CID 18823213

IUPAC(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N2OS/c18-12-8-5-11(6-9-12)7-10-15(24)23-16(25)22-14-4-2-1-3-13(14)17(19,20)21/h1-10H,(H2,22,23,24,25)/b10-7+
InChIKeyZXPLNTIUFSVDNG-JXMROGBWSA-N
MW384.81 g/mol
LogP4.89
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 18823213) has the molecular formula C17H12ClF3N2OS and a molecular weight of 384.81 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID18823213
Molecular FormulaC17H12ClF3N2OS
Molecular Weight384.81 g/mol
Exact Mass384.03
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N2OS/c18-12-8-5-11(6-9-12)7-10-15(24)23-16(25)22-14-4-2-1-3-13(14)17(19,20)21/h1-10H,(H2,22,23,24,25)/b10-7+
InChIKeyZXPLNTIUFSVDNG-JXMROGBWSA-N
XLogP4.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 54.89
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

3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17195820
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
(E)-3-(4-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195806
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]acetate
CID 18823221
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (CID 18823213) is (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is ZXPLNTIUFSVDNG-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12ClF3N2OS/c18-12-8-5-11(6-9-12)7-10-15(24)23-16(25)22-14-4-2-1-3-13(14)17(19,20)21/h1-10H,(H2,22,23,24,25)/b10-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 384.81 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 18823213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).