2-(benzamidomethylsulfanyl)ethanimidate;ethane

C12H17N2O2S- — CID 91570359

IUPAC2-(benzamidomethylsulfanyl)ethanimidate;ethane
SMILESCC.[H]/N=C(\[O-])CSCNC(=O)c1ccccc1
InChIInChI=1S/C10H12N2O2S.C2H6/c11-9(13)6-15-7-12-10(14)8-4-2-1-3-5-8;1-2/h1-5H,6-7H2,(H2,11,13)(H,12,14);1-2H3/p-1
InChIKeyLXRGINXLGNYFQD-UHFFFAOYSA-M
MW253.35 g/mol
LogP1.47
Rot. Bonds5

About 2-(benzamidomethylsulfanyl)ethanimidate;ethane

2-(benzamidomethylsulfanyl)ethanimidate;ethane (PubChem CID 91570359) has the molecular formula C12H17N2O2S- and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(benzamidomethylsulfanyl)ethanimidate;ethane.

Molecular Properties

Compound Name2-(benzamidomethylsulfanyl)ethanimidate;ethane
PubChem CID91570359
Molecular FormulaC12H17N2O2S-
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name2-(benzamidomethylsulfanyl)ethanimidate;ethane
SMILESCC.[H]/N=C(\[O-])CSCNC(=O)c1ccccc1
InChIInChI=1S/C10H12N2O2S.C2H6/c11-9(13)6-15-7-12-10(14)8-4-2-1-3-5-8;1-2/h1-5H,6-7H2,(H2,11,13)(H,12,14);1-2H3/p-1
InChIKeyLXRGINXLGNYFQD-UHFFFAOYSA-M
XLogP1.47
TPSA76.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 59710611
propan-2-yl 4-(benzamidomethylsulfanyl)butanoate
CID 174352991
N-ethylbenzamide
CID 160772566
N-ethylbenzamide;hydrochloride
CID 57444995
N-(2-aminoethyl)benzamide;ethane
CID 143976252
methyl N-benzoylcarbamimidothioate
CID 138962835
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 741406
N-butanimidoylbenzamide
CID 174644030
2-benzamidoacetic acid;hydrofluoride
CID 174760685
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280

Frequently Asked Questions

What is the IUPAC name of 2-(benzamidomethylsulfanyl)ethanimidate;ethane?
The IUPAC name of 2-(benzamidomethylsulfanyl)ethanimidate;ethane (CID 91570359) is 2-(benzamidomethylsulfanyl)ethanimidate;ethane.
What is the SMILES notation for 2-(benzamidomethylsulfanyl)ethanimidate;ethane?
The canonical SMILES for 2-(benzamidomethylsulfanyl)ethanimidate;ethane is CC.[H]/N=C(\[O-])CSCNC(=O)c1ccccc1.
What is the InChIKey of 2-(benzamidomethylsulfanyl)ethanimidate;ethane?
The InChIKey is LXRGINXLGNYFQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O2S.C2H6/c11-9(13)6-15-7-12-10(14)8-4-2-1-3-5-8;1-2/h1-5H,6-7H2,(H2,11,13)(H,12,14);1-2H3/p-1.
What are the key properties of 2-(benzamidomethylsulfanyl)ethanimidate;ethane?
2-(benzamidomethylsulfanyl)ethanimidate;ethane has a molecular weight of 253.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzamidomethylsulfanyl)ethanimidate;ethane is sourced from PubChem (CID 91570359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).