methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate

C13H12N2O2S — CID 10039407

IUPACmethyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\NC(C)=S)c1ccccc1
InChIInChI=1S/C13H12N2O2S/c1-9(18)15-12(10-6-4-3-5-7-10)11(8-14)13(16)17-2/h3-7H,1-2H3,(H,15,18)/b12-11-
InChIKeyWEYUPBIXYUISBU-QXMHVHEDSA-N
MW260.32 g/mol
LogP2.03
Rot. Bonds3

About methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate

methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate (PubChem CID 10039407) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
PubChem CID10039407
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Namemethyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\NC(C)=S)c1ccccc1
InChIInChI=1S/C13H12N2O2S/c1-9(18)15-12(10-6-4-3-5-7-10)11(8-14)13(16)17-2/h3-7H,1-2H3,(H,15,18)/b12-11-
InChIKeyWEYUPBIXYUISBU-QXMHVHEDSA-N
XLogP2.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.03
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'}

Analyze methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate with MolForge

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Related Compounds

ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
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CID 10315457
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
methyl (Z)-3-(3-chlorophenyl)-2-cyano-3-methoxyprop-2-enoate
CID 12935021
(E)-2-cyano-3-phenylbut-2-enethioamide
CID 58003439
methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
CID 102408903
methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate
CID 54718909
methyl (Z)-3-(methoxycarbonylamino)-2,3-diphenylprop-2-enoate
CID 57388071
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate (CID 10039407) is methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate is COC(=O)/C(C#N)=C(\NC(C)=S)c1ccccc1.
What is the InChIKey of methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate?
The InChIKey is WEYUPBIXYUISBU-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9(18)15-12(10-6-4-3-5-7-10)11(8-14)13(16)17-2/h3-7H,1-2H3,(H,15,18)/b12-11-.
What are the key properties of methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate?
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate has a molecular weight of 260.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate is sourced from PubChem (CID 10039407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).