[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate

C14H25NS — CID 142982911

IUPAC[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate
SMILESC=C(C)/C=C/S/C(=N\C)C(CCC)CCC
InChIInChI=1S/C14H25NS/c1-6-8-13(9-7-2)14(15-5)16-11-10-12(3)4/h10-11,13H,3,6-9H2,1-2,4-5H3/b11-10+,15-14-
InChIKeyJMSQLRTXRYWDHK-RZTSRGAQSA-N
MW239.43 g/mol
LogP5.05
Rot. Bonds7

About [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate

[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate (PubChem CID 142982911) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate.

Molecular Properties

Compound Name[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate
PubChem CID142982911
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate
SMILESC=C(C)/C=C/S/C(=N\C)C(CCC)CCC
InChIInChI=1S/C14H25NS/c1-6-8-13(9-7-2)14(15-5)16-11-10-12(3)4/h10-11,13H,3,6-9H2,1-2,4-5H3/b11-10+,15-14-
InChIKeyJMSQLRTXRYWDHK-RZTSRGAQSA-N
XLogP5.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.43
LogP ≤ 55.05
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 [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate?
The IUPAC name of [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate (CID 142982911) is [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate.
What is the SMILES notation for [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate?
The canonical SMILES for [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate is C=C(C)/C=C/S/C(=N\C)C(CCC)CCC.
What is the InChIKey of [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate?
The InChIKey is JMSQLRTXRYWDHK-RZTSRGAQSA-N. The full InChI is InChI=1S/C14H25NS/c1-6-8-13(9-7-2)14(15-5)16-11-10-12(3)4/h10-11,13H,3,6-9H2,1-2,4-5H3/b11-10+,15-14-.
What are the key properties of [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate?
[(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate has a molecular weight of 239.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3-methylbuta-1,3-dienyl] N-methyl-2-propylpentanimidothioate is sourced from PubChem (CID 142982911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).