2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide

C12H12N2OS2 — CID 46738599

IUPAC2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=C(S)S)c1C
InChIInChI=1S/C12H12N2OS2/c1-7-4-3-5-10(8(7)2)14-11(15)9(6-13)12(16)17/h3-5,16-17H,1-2H3,(H,14,15)
InChIKeyFAHPHVDYBHUBJK-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.84
Rot. Bonds2

About 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide

2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide (PubChem CID 46738599) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide
PubChem CID46738599
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=C(S)S)c1C
InChIInChI=1S/C12H12N2OS2/c1-7-4-3-5-10(8(7)2)14-11(15)9(6-13)12(16)17/h3-5,16-17H,1-2H3,(H,14,15)
InChIKeyFAHPHVDYBHUBJK-UHFFFAOYSA-N
XLogP2.84
TPSA52.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.84
H-Bond Donors ≤ 53
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

2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)-2-sulfanylideneacetamide
CID 3596672
(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
N-(2,3-dimethylphenyl)-N'-pyrimidin-2-yloxamide
CID 44996588
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108857584
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide (CID 46738599) is 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=C(S)S)c1C.
What is the InChIKey of 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide?
The InChIKey is FAHPHVDYBHUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-7-4-3-5-10(8(7)2)14-11(15)9(6-13)12(16)17/h3-5,16-17H,1-2H3,(H,14,15).
What are the key properties of 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide?
2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide has a molecular weight of 264.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dimethylphenyl)-3,3-bis(sulfanyl)prop-2-enamide is sourced from PubChem (CID 46738599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).