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

C17H15ClN2O2S — CID 874767

IUPAC(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C17H15ClN2O2S/c1-22-15-9-8-13(11-14(15)18)19-17(23)20-16(21)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,23)/b10-7+
InChIKeyCJWCBWBQBZACLL-JXMROGBWSA-N
MW346.84 g/mol
LogP3.88
Rot. Bonds4

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

(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 874767) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID874767
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1Cl
InChIInChI=1S/C17H15ClN2O2S/c1-22-15-9-8-13(11-14(15)18)19-17(23)20-16(21)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,23)/b10-7+
InChIKeyCJWCBWBQBZACLL-JXMROGBWSA-N
XLogP3.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 3335427
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714
(E)-3-(3-chloro-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 51057386
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
(E)-N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1121350
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 874767) is (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1Cl.
What is the InChIKey of (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is CJWCBWBQBZACLL-JXMROGBWSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-15-9-8-13(11-14(15)18)19-17(23)20-16(21)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,23)/b10-7+.
What are the key properties of (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 346.84 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 874767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).