(2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide

C15H17N3S — CID 134867553

IUPAC(2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide
SMILESCc1ccc(/C(=C\C=C(\C#N)C(N)=S)N(C)C)cc1
InChIInChI=1S/C15H17N3S/c1-11-4-6-12(7-5-11)14(18(2)3)9-8-13(10-16)15(17)19/h4-9H,1-3H3,(H2,17,19)/b13-8-,14-9+
InChIKeyMUKBLEJMGNJZAR-NBPWYHHBSA-N
MW271.39 g/mol
LogP2.63
Rot. Bonds4

About (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide

(2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide (PubChem CID 134867553) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide
PubChem CID134867553
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name(2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide
SMILESCc1ccc(/C(=C\C=C(\C#N)C(N)=S)N(C)C)cc1
InChIInChI=1S/C15H17N3S/c1-11-4-6-12(7-5-11)14(18(2)3)9-8-13(10-16)15(17)19/h4-9H,1-3H3,(H2,17,19)/b13-8-,14-9+
InChIKeyMUKBLEJMGNJZAR-NBPWYHHBSA-N
XLogP2.63
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide?
The IUPAC name of (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide (CID 134867553) is (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide.
What is the SMILES notation for (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide?
The canonical SMILES for (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide is Cc1ccc(/C(=C\C=C(\C#N)C(N)=S)N(C)C)cc1.
What is the InChIKey of (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide?
The InChIKey is MUKBLEJMGNJZAR-NBPWYHHBSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-4-6-12(7-5-11)14(18(2)3)9-8-13(10-16)15(17)19/h4-9H,1-3H3,(H2,17,19)/b13-8-,14-9+.
What are the key properties of (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide?
(2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide has a molecular weight of 271.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-5-(dimethylamino)-5-(4-methylphenyl)penta-2,4-dienethioamide is sourced from PubChem (CID 134867553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).