3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide

C17H14Cl2N2O2S — CID 1344675

IUPAC3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H14Cl2N2O2S/c1-10-2-6-15(22)14(8-10)20-17(24)21-16(23)7-4-11-3-5-12(18)9-13(11)19/h2-9,22H,1H3,(H2,20,21,23,24)
InChIKeyXCYBHYVSOZPRFP-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.53
Rot. Bonds3

About 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide

3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 1344675) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
PubChem CID1344675
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H14Cl2N2O2S/c1-10-2-6-15(22)14(8-10)20-17(24)21-16(23)7-4-11-3-5-12(18)9-13(11)19/h2-9,22H,1H3,(H2,20,21,23,24)
InChIKeyXCYBHYVSOZPRFP-UHFFFAOYSA-N
XLogP4.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.53
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

(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17115431
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
(E)-3-(4-fluorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 920860
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
(E)-3-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 884378
2-(4-chlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 884329

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide (CID 1344675) is 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide is Cc1ccc(O)c(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is XCYBHYVSOZPRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-10-2-6-15(22)14(8-10)20-17(24)21-16(23)7-4-11-3-5-12(18)9-13(11)19/h2-9,22H,1H3,(H2,20,21,23,24).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide?
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 381.28 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1344675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).