methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate

C11H10N2S2 — CID 12551801

IUPACmethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
SMILESCSC(=S)/C(C#N)=C(\N)c1ccccc1
InChIInChI=1S/C11H10N2S2/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6H,13H2,1H3/b10-9-
InChIKeyCGCLKUJZZYRZCB-KTKRTIGZSA-N
MW234.35 g/mol
LogP2.57
Rot. Bonds2

About methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate

methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate (PubChem CID 12551801) has the molecular formula C11H10N2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
PubChem CID12551801
Molecular FormulaC11H10N2S2
Molecular Weight234.35 g/mol
Exact Mass234.03
IUPAC Namemethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
SMILESCSC(=S)/C(C#N)=C(\N)c1ccccc1
InChIInChI=1S/C11H10N2S2/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6H,13H2,1H3/b10-9-
InChIKeyCGCLKUJZZYRZCB-KTKRTIGZSA-N
XLogP2.57
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
CID 11218830
(E)-2-cyano-3-phenylbut-2-enethioamide
CID 58003439
(Z)-3-anilino-2-cyano-3-methylsulfanylprop-2-enethioamide
CID 23656200
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
CID 135050887
3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 131844104
sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate
CID 23716340
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
ethane;methyl benzenecarbodithioate
CID 144606812
methyl N-(2,2-dicyano-1-phenylethenyl)benzenecarboximidothioate
CID 10063565

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate?
The IUPAC name of methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate (CID 12551801) is methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate.
What is the SMILES notation for methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate?
The canonical SMILES for methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate is CSC(=S)/C(C#N)=C(\N)c1ccccc1.
What is the InChIKey of methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate?
The InChIKey is CGCLKUJZZYRZCB-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H10N2S2/c1-15-11(14)9(7-12)10(13)8-5-3-2-4-6-8/h2-6H,13H2,1H3/b10-9-.
What are the key properties of methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate?
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate has a molecular weight of 234.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate is sourced from PubChem (CID 12551801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).