methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate

C11H19NS — CID 130183519

IUPACmethyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate
SMILESCC/C=C\C(C)=C/C/N=C(\C)SC
InChIInChI=1S/C11H19NS/c1-5-6-7-10(2)8-9-12-11(3)13-4/h6-8H,5,9H2,1-4H3/b7-6-,10-8-,12-11+
InChIKeyFBCLVQYFGPVOSD-YXOHWJEZSA-N
MW197.35 g/mol
LogP3.68
Rot. Bonds4

About methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate

methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate (PubChem CID 130183519) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate
PubChem CID130183519
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Namemethyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate
SMILESCC/C=C\C(C)=C/C/N=C(\C)SC
InChIInChI=1S/C11H19NS/c1-5-6-7-10(2)8-9-12-11(3)13-4/h6-8H,5,9H2,1-4H3/b7-6-,10-8-,12-11+
InChIKeyFBCLVQYFGPVOSD-YXOHWJEZSA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.68
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate?
The IUPAC name of methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate (CID 130183519) is methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate.
What is the SMILES notation for methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate?
The canonical SMILES for methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate is CC/C=C\C(C)=C/C/N=C(\C)SC.
What is the InChIKey of methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate?
The InChIKey is FBCLVQYFGPVOSD-YXOHWJEZSA-N. The full InChI is InChI=1S/C11H19NS/c1-5-6-7-10(2)8-9-12-11(3)13-4/h6-8H,5,9H2,1-4H3/b7-6-,10-8-,12-11+.
What are the key properties of methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate?
methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate has a molecular weight of 197.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate is sourced from PubChem (CID 130183519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).