N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C17H15ClN2O3S — CID 4942262

IUPACN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-23-13-6-2-11(3-7-13)4-9-16(22)20-17(24)19-14-10-12(18)5-8-15(14)21/h2-10,21H,1H3,(H2,19,20,22,24)
InChIKeyHTNAYBYLXOQHKN-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.58
Rot. Bonds4

About N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 4942262) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID4942262
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-23-13-6-2-11(3-7-13)4-9-16(22)20-17(24)19-14-10-12(18)5-8-15(14)21/h2-10,21H,1H3,(H2,19,20,22,24)
InChIKeyHTNAYBYLXOQHKN-UHFFFAOYSA-N
XLogP3.58
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 960081
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
N-[(2,4-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920780
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234868

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 4942262) is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2cc(Cl)ccc2O)cc1.
What is the InChIKey of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HTNAYBYLXOQHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-23-13-6-2-11(3-7-13)4-9-16(22)20-17(24)19-14-10-12(18)5-8-15(14)21/h2-10,21H,1H3,(H2,19,20,22,24).
What are the key properties of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 362.84 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4942262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).