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

C16H13ClN2O2S — CID 884280

IUPAC3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C16H13ClN2O2S/c17-12-8-5-11(6-9-12)7-10-15(21)19-16(22)18-13-3-1-2-4-14(13)20/h1-10,20H,(H2,18,19,21,22)
InChIKeyNBSSIRPAGFZXQJ-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.57
Rot. Bonds3

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

3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 884280) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID884280
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1O
InChIInChI=1S/C16H13ClN2O2S/c17-12-8-5-11(6-9-12)7-10-15(21)19-16(22)18-13-3-1-2-4-14(13)20/h1-10,20H,(H2,18,19,21,22)
InChIKeyNBSSIRPAGFZXQJ-UHFFFAOYSA-N
XLogP3.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 18823213
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
(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-chlorophenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195806
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17195820
(E)-3-(4-chlorophenyl)-N-(naphthalen-2-ylcarbamothioyl)prop-2-enamide
CID 17232261

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide (CID 884280) is 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1O.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is NBSSIRPAGFZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-12-8-5-11(6-9-12)7-10-15(21)19-16(22)18-13-3-1-2-4-14(13)20/h1-10,20H,(H2,18,19,21,22).
What are the key properties of 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 332.81 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 884280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).