N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C17H15ClN2O2S — CID 920789

IUPACN-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-13-9-6-12(7-10-13)8-11-16(21)20-17(23)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,23)
InChIKeyNPSBSRHEQGMGNU-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.88
Rot. Bonds4

About N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 920789) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID920789
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC NameN-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-22-13-9-6-12(7-10-13)8-11-16(21)20-17(23)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,23)
InChIKeyNPSBSRHEQGMGNU-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

(E)-N-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773591
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17074370
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 960081
2-chloro-N-[2-methoxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17115565

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 920789) is N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is NPSBSRHEQGMGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-22-13-9-6-12(7-10-13)8-11-16(21)20-17(23)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,23).
What are the key properties of N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[(2-chlorophenyl)carbamothioyl]-3-(4-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-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 920789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).