methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate

C11H17NS — CID 123450376

IUPACmethyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate
SMILESC=CC(=C/N=C(\C)SC)CC(=C)C
InChIInChI=1S/C11H17NS/c1-6-11(7-9(2)3)8-12-10(4)13-5/h6,8H,1-2,7H2,3-5H3/b11-8?,12-10+
InChIKeyMQVGRXHUZRGDMU-HYGUTGTHSA-N
MW195.33 g/mol
LogP3.80
Rot. Bonds4

About methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate

methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate (PubChem CID 123450376) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate
PubChem CID123450376
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Namemethyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate
SMILESC=CC(=C/N=C(\C)SC)CC(=C)C
InChIInChI=1S/C11H17NS/c1-6-11(7-9(2)3)8-12-10(4)13-5/h6,8H,1-2,7H2,3-5H3/b11-8?,12-10+
InChIKeyMQVGRXHUZRGDMU-HYGUTGTHSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2-ethylbut-1-enyl)propanimidothioate
CID 130256859
pent-4-enyl N-[(1Z)-buta-1,3-dienyl]ethanimidothioate
CID 130382663
methyl N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]ethanimidothioate
CID 144442420
methyl N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidothioate
CID 147976212
ethyl N-[(1Z)-2-ethylbuta-1,3-dienyl]propanimidothioate
CID 163880216
methyl N-(2-methylidenebut-3-enyl)ethanimidothioate
CID 172582503

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate?
The IUPAC name of methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate (CID 123450376) is methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate.
What is the SMILES notation for methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate?
The canonical SMILES for methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate is C=CC(=C/N=C(\C)SC)CC(=C)C.
What is the InChIKey of methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate?
The InChIKey is MQVGRXHUZRGDMU-HYGUTGTHSA-N. The full InChI is InChI=1S/C11H17NS/c1-6-11(7-9(2)3)8-12-10(4)13-5/h6,8H,1-2,7H2,3-5H3/b11-8?,12-10+.
What are the key properties of methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate?
methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate has a molecular weight of 195.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-ethenyl-4-methylpenta-1,4-dienyl)ethanimidothioate is sourced from PubChem (CID 123450376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).