(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide

C19H19N3OS — CID 12004990

IUPAC(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCc1ccccc1CS/C(Nc1ccccc1C)=C(\C#N)C(N)=O
InChIInChI=1S/C19H19N3OS/c1-13-7-3-5-9-15(13)12-24-19(16(11-20)18(21)23)22-17-10-6-4-8-14(17)2/h3-10,22H,12H2,1-2H3,(H2,21,23)/b19-16+
InChIKeyHYNWODXYFZKHDZ-KNTRCKAVSA-N
MW337.45 g/mol
LogP3.87
Rot. Bonds6

About (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide

(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (PubChem CID 12004990) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
PubChem CID12004990
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
SMILESCc1ccccc1CS/C(Nc1ccccc1C)=C(\C#N)C(N)=O
InChIInChI=1S/C19H19N3OS/c1-13-7-3-5-9-15(13)12-24-19(16(11-20)18(21)23)22-17-10-6-4-8-14(17)2/h3-10,22H,12H2,1-2H3,(H2,21,23)/b19-16+
InChIKeyHYNWODXYFZKHDZ-KNTRCKAVSA-N
XLogP3.87
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide (CID 12004990) is (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is Cc1ccccc1CS/C(Nc1ccccc1C)=C(\C#N)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
The InChIKey is HYNWODXYFZKHDZ-KNTRCKAVSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-13-7-3-5-9-15(13)12-24-19(16(11-20)18(21)23)22-17-10-6-4-8-14(17)2/h3-10,22H,12H2,1-2H3,(H2,21,23)/b19-16+.
What are the key properties of (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide?
(E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide has a molecular weight of 337.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-methylanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 12004990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).