methyl N-[(E)-pent-2-en-2-yl]butanimidothioate

C10H19NS — CID 168972526

IUPACmethyl N-[(E)-pent-2-en-2-yl]butanimidothioate
SMILESCC/C=C(C)/N=C(/CCC)SC
InChIInChI=1S/C10H19NS/c1-5-7-9(3)11-10(12-4)8-6-2/h7H,5-6,8H2,1-4H3/b9-7+,11-10-
InChIKeyXWAWUELUBUGPAU-GLYMIEGHSA-N
MW185.34 g/mol
LogP3.86
Rot. Bonds4

About methyl N-[(E)-pent-2-en-2-yl]butanimidothioate

methyl N-[(E)-pent-2-en-2-yl]butanimidothioate (PubChem CID 168972526) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is methyl N-[(E)-pent-2-en-2-yl]butanimidothioate.

Molecular Properties

Compound Namemethyl N-[(E)-pent-2-en-2-yl]butanimidothioate
PubChem CID168972526
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Namemethyl N-[(E)-pent-2-en-2-yl]butanimidothioate
SMILESCC/C=C(C)/N=C(/CCC)SC
InChIInChI=1S/C10H19NS/c1-5-7-9(3)11-10(12-4)8-6-2/h7H,5-6,8H2,1-4H3/b9-7+,11-10-
InChIKeyXWAWUELUBUGPAU-GLYMIEGHSA-N
XLogP3.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-(2,2-dimethylpropylsulfanyl)-3H-pyrrole
CID 58263466
6-Methyl-2,4-bis(methylsulfanyl)-3,4-dihydropyridine
CID 59897658
ethane;methyl N-but-1-en-2-ylethanimidothioate
CID 143478974
(4Z)-2,5-dimethyl-4-propylidene-1,3-thiazole
CID 143927595
methyl N-[(3Z)-5-ethenylhepta-1,3,6-trien-4-yl]propanimidothioate
CID 156185638
(4E)-2,4-dimethyl-7,8-dihydro-6H-1,3-thiazocine
CID 168246257
5-tert-butyl-2-methylsulfanyl-3H-pyrrole
CID 157084402
2-methylsulfanyl-5-propan-2-yl-3H-pyrrole
CID 157191115
(5-tert-butyl-3H-pyrrol-2-yl)-methyl-methylidene-lambda4-sulfane
CID 157541506
5-methyl-2-methylsulfinyl-3H-pyrrole
CID 158268178
methyl-methylidene-(5-methyl-3H-pyrrol-2-yl)-lambda4-sulfane
CID 158304487

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-pent-2-en-2-yl]butanimidothioate?
The IUPAC name of methyl N-[(E)-pent-2-en-2-yl]butanimidothioate (CID 168972526) is methyl N-[(E)-pent-2-en-2-yl]butanimidothioate.
What is the SMILES notation for methyl N-[(E)-pent-2-en-2-yl]butanimidothioate?
The canonical SMILES for methyl N-[(E)-pent-2-en-2-yl]butanimidothioate is CC/C=C(C)/N=C(/CCC)SC.
What is the InChIKey of methyl N-[(E)-pent-2-en-2-yl]butanimidothioate?
The InChIKey is XWAWUELUBUGPAU-GLYMIEGHSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-7-9(3)11-10(12-4)8-6-2/h7H,5-6,8H2,1-4H3/b9-7+,11-10-.
What are the key properties of methyl N-[(E)-pent-2-en-2-yl]butanimidothioate?
methyl N-[(E)-pent-2-en-2-yl]butanimidothioate has a molecular weight of 185.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-pent-2-en-2-yl]butanimidothioate is sourced from PubChem (CID 168972526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).