(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide

C14H13ClN2OS — CID 137005262

IUPAC(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide
SMILESCc1cc(NC(=S)/C(C#N)=C(/O)C2CC2)ccc1Cl
InChIInChI=1S/C14H13ClN2OS/c1-8-6-10(4-5-12(8)15)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,18H,2-3H2,1H3,(H,17,19)/b13-11+
InChIKeyPNLTYMQODLEQOQ-ACCUITESSA-N
MW292.79 g/mol
LogP4.13
Rot. Bonds3

About (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide

(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide (PubChem CID 137005262) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide
PubChem CID137005262
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide
SMILESCc1cc(NC(=S)/C(C#N)=C(/O)C2CC2)ccc1Cl
InChIInChI=1S/C14H13ClN2OS/c1-8-6-10(4-5-12(8)15)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,18H,2-3H2,1H3,(H,17,19)/b13-11+
InChIKeyPNLTYMQODLEQOQ-ACCUITESSA-N
XLogP4.13
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 136664447
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 54698857
(4-chloro-3-methylphenyl)thiourea
CID 88635123
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67748955
methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645
1-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489208
N-(4-chloro-3-methylphenyl)-2-oxo-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 86574555
N-(4-chloro-3-methylphenyl)-2-(6-oxopiperidin-2-yl)acetamide
CID 146135205

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide?
The IUPAC name of (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide (CID 137005262) is (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide.
What is the SMILES notation for (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide?
The canonical SMILES for (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide is Cc1cc(NC(=S)/C(C#N)=C(/O)C2CC2)ccc1Cl.
What is the InChIKey of (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide?
The InChIKey is PNLTYMQODLEQOQ-ACCUITESSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-8-6-10(4-5-12(8)15)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,18H,2-3H2,1H3,(H,17,19)/b13-11+.
What are the key properties of (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide?
(E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide has a molecular weight of 292.79 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-3-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enethioamide is sourced from PubChem (CID 137005262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).