(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide

C12H12N2OS2 — CID 11522065

IUPAC(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
SMILESCS/C(S)=C(\C#N)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C12H12N2OS2/c1-8-3-5-9(6-4-8)14-11(15)10(7-13)12(16)17-2/h3-6,16H,1-2H3,(H,14,15)/b12-10+
InChIKeyQSWSAMNUOVSAOE-ZRDIBKRKSA-N
MW264.38 g/mol
LogP2.96
Rot. Bonds3

About (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide

(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide (PubChem CID 11522065) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
PubChem CID11522065
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
SMILESCS/C(S)=C(\C#N)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C12H12N2OS2/c1-8-3-5-9(6-4-8)14-11(15)10(7-13)12(16)17-2/h3-6,16H,1-2H3,(H,14,15)/b12-10+
InChIKeyQSWSAMNUOVSAOE-ZRDIBKRKSA-N
XLogP2.96
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.96
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
CID 11197815
N-cyano-N'-(4-methylphenyl)oxamide
CID 79195305
(Z)-2-cyano-3-hydroxy-N-(4-methylphenyl)hept-2-en-6-ynamide
CID 89331992
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 11522314
2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide
CID 46738599
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
CID 11510800
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide (CID 11522065) is (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide is CS/C(S)=C(\C#N)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide?
The InChIKey is QSWSAMNUOVSAOE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-8-3-5-9(6-4-8)14-11(15)10(7-13)12(16)17-2/h3-6,16H,1-2H3,(H,14,15)/b12-10+.
What are the key properties of (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide?
(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide has a molecular weight of 264.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide is sourced from PubChem (CID 11522065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).