(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide

C11H11N3S2 — CID 23656200

IUPAC(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide
SMILESCS/C(Nc1ccccc1)=C(/C#N)C(N)=S
InChIInChI=1S/C11H11N3S2/c1-16-11(9(7-12)10(13)15)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H2,13,15)/b11-9-
InChIKeyIGMBXBCYCSMSOX-LUAWRHEFSA-N
MW249.36 g/mol
LogP2.48
Rot. Bonds4

About (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide

(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide (PubChem CID 23656200) has the molecular formula C11H11N3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide
PubChem CID23656200
Molecular FormulaC11H11N3S2
Molecular Weight249.36 g/mol
Exact Mass249.04
IUPAC Name(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide
SMILESCS/C(Nc1ccccc1)=C(/C#N)C(N)=S
InChIInChI=1S/C11H11N3S2/c1-16-11(9(7-12)10(13)15)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H2,13,15)/b11-9-
InChIKeyIGMBXBCYCSMSOX-LUAWRHEFSA-N
XLogP2.48
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.48
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
3-anilino-2-(2-chlorobenzoyl)-3-methylsulfanylprop-2-enenitrile
CID 85420928
(Z)-3-anilino-3-methylsulfanyl-2-methylsulfonylprop-2-enenitrile
CID 10967511
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
(E)-2-cyano-3-phenylbut-2-enethioamide
CID 58003439
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-amino-1-anilino-2-cyano-3-sulfanylideneprop-1-enyl]sulfanyloxan-2-yl]methyl acetate
CID 102390182
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
CID 12551801
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737
2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile
CID 90460130
(Z)-3-anilino-2-cyano-3-(dimethylamino)prop-2-enamide
CID 13133245
3-anilino-2-(4-methylphenyl)sulfonyl-3-methylsulfanylprop-2-enenitrile
CID 3736503

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide?
The IUPAC name of (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide (CID 23656200) is (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide.
What is the SMILES notation for (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide?
The canonical SMILES for (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide is CS/C(Nc1ccccc1)=C(/C#N)C(N)=S.
What is the InChIKey of (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide?
The InChIKey is IGMBXBCYCSMSOX-LUAWRHEFSA-N. The full InChI is InChI=1S/C11H11N3S2/c1-16-11(9(7-12)10(13)15)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H2,13,15)/b11-9-.
What are the key properties of (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide?
(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide has a molecular weight of 249.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide is sourced from PubChem (CID 23656200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).