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

C17H15ClN2O2S — CID 927027

IUPACN-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O2S/c1-22-15-8-3-2-5-12(15)9-10-16(21)20-17(23)19-14-7-4-6-13(18)11-14/h2-11H,1H3,(H2,19,20,21,23)
InChIKeyFCZCWCKNZWBPSW-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.88
Rot. Bonds4

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

N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 927027) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID927027
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC NameN-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O2S/c1-22-15-8-3-2-5-12(15)9-10-16(21)20-17(23)19-14-7-4-6-13(18)11-14/h2-11H,1H3,(H2,19,20,21,23)
InChIKeyFCZCWCKNZWBPSW-UHFFFAOYSA-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

N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
(E)-N-[(3-ethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17098369
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54788248
(E)-N-(3-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2665177
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 927027) is N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is FCZCWCKNZWBPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-15-8-3-2-5-12(15)9-10-16(21)20-17(23)19-14-7-4-6-13(18)11-14/h2-11H,1H3,(H2,19,20,21,23).
What are the key properties of N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)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 N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 927027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).