(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide

C17H15ClN2O2S — CID 926900

IUPAC(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClN2O2S/c1-22-14-7-4-6-13(11-14)19-17(23)20-16(21)10-9-12-5-2-3-8-15(12)18/h2-11H,1H3,(H2,19,20,21,23)/b10-9+
InChIKeyDECOGLQMFORIPK-MDZDMXLPSA-N
MW346.84 g/mol
LogP3.88
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 926900) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID926900
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCOc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClN2O2S/c1-22-14-7-4-6-13(11-14)19-17(23)20-16(21)10-9-12-5-2-3-8-15(12)18/h2-11H,1H3,(H2,19,20,21,23)/b10-9+
InChIKeyDECOGLQMFORIPK-MDZDMXLPSA-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)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990
(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
CID 17094909
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
CID 926921
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511947
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide (CID 926900) is (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide is COc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is DECOGLQMFORIPK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-14-7-4-6-13(11-14)19-17(23)20-16(21)10-9-12-5-2-3-8-15(12)18/h2-11H,1H3,(H2,19,20,21,23)/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-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)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 926900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).