methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate

C13H21NS — CID 11746247

IUPACmethyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate
SMILESCS/C(C=C=C(C)C)=N\C1CCCCC1
InChIInChI=1S/C13H21NS/c1-11(2)9-10-13(15-3)14-12-7-5-4-6-8-12/h10,12H,4-8H2,1-3H3/b14-13-
InChIKeyZWTZLKBRWSOXJC-YPKPFQOOSA-N
MW223.38 g/mol
LogP4.20
Rot. Bonds2

About methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate

methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate (PubChem CID 11746247) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate.

Molecular Properties

Compound Namemethyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate
PubChem CID11746247
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Namemethyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate
SMILESCS/C(C=C=C(C)C)=N\C1CCCCC1
InChIInChI=1S/C13H21NS/c1-11(2)9-10-13(15-3)14-12-7-5-4-6-8-12/h10,12H,4-8H2,1-3H3/b14-13-
InChIKeyZWTZLKBRWSOXJC-YPKPFQOOSA-N
XLogP4.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.20
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-cyclohexyl-4-methylpenta-2,3-dienimidothioate?
The IUPAC name of methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate (CID 11746247) is methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate.
What is the SMILES notation for methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate?
The canonical SMILES for methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate is CS/C(C=C=C(C)C)=N\C1CCCCC1.
What is the InChIKey of methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate?
The InChIKey is ZWTZLKBRWSOXJC-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(2)9-10-13(15-3)14-12-7-5-4-6-8-12/h10,12H,4-8H2,1-3H3/b14-13-.
What are the key properties of methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate?
methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate has a molecular weight of 223.38 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyclohexyl-4-methylpenta-2,3-dienimidothioate is sourced from PubChem (CID 11746247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).