(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide

C17H15ClN2OS — CID 44726118

IUPAC(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H15ClN2OS/c1-12-11-14(18)8-9-15(12)19-17(22)20-16(21)10-7-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20,21,22)/b10-7+
InChIKeyYNHSXLSLEKWUKL-JXMROGBWSA-N
MW330.84 g/mol
LogP4.17
Rot. Bonds3

About (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 44726118) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID44726118
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H15ClN2OS/c1-12-11-14(18)8-9-15(12)19-17(22)20-16(21)10-7-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20,21,22)/b10-7+
InChIKeyYNHSXLSLEKWUKL-JXMROGBWSA-N
XLogP4.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.17
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

N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884426
(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991335
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 44726118) is (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide is Cc1cc(Cl)ccc1NC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is YNHSXLSLEKWUKL-JXMROGBWSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-12-11-14(18)8-9-15(12)19-17(22)20-16(21)10-7-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20,21,22)/b10-7+.
What are the key properties of (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 330.84 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44726118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).