methyl N-(2-ethylbut-1-enyl)propanimidothioate

C10H19NS — CID 130256859

IUPACmethyl N-(2-ethylbut-1-enyl)propanimidothioate
SMILESCCC(=C/N=C(\CC)SC)CC
InChIInChI=1S/C10H19NS/c1-5-9(6-2)8-11-10(7-3)12-4/h8H,5-7H2,1-4H3/b11-10+
InChIKeyBNULXQAYVSXQJA-ZHACJKMWSA-N
MW185.34 g/mol
LogP3.86
Rot. Bonds4

About methyl N-(2-ethylbut-1-enyl)propanimidothioate

methyl N-(2-ethylbut-1-enyl)propanimidothioate (PubChem CID 130256859) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is methyl N-(2-ethylbut-1-enyl)propanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-ethylbut-1-enyl)propanimidothioate
PubChem CID130256859
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Namemethyl N-(2-ethylbut-1-enyl)propanimidothioate
SMILESCCC(=C/N=C(\CC)SC)CC
InChIInChI=1S/C10H19NS/c1-5-9(6-2)8-11-10(7-3)12-4/h8H,5-7H2,1-4H3/b11-10+
InChIKeyBNULXQAYVSXQJA-ZHACJKMWSA-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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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-ethylbut-1-enyl)propanimidothioate?
The IUPAC name of methyl N-(2-ethylbut-1-enyl)propanimidothioate (CID 130256859) is methyl N-(2-ethylbut-1-enyl)propanimidothioate.
What is the SMILES notation for methyl N-(2-ethylbut-1-enyl)propanimidothioate?
The canonical SMILES for methyl N-(2-ethylbut-1-enyl)propanimidothioate is CCC(=C/N=C(\CC)SC)CC.
What is the InChIKey of methyl N-(2-ethylbut-1-enyl)propanimidothioate?
The InChIKey is BNULXQAYVSXQJA-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-9(6-2)8-11-10(7-3)12-4/h8H,5-7H2,1-4H3/b11-10+.
What are the key properties of methyl N-(2-ethylbut-1-enyl)propanimidothioate?
methyl N-(2-ethylbut-1-enyl)propanimidothioate 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-(2-ethylbut-1-enyl)propanimidothioate is sourced from PubChem (CID 130256859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).