ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate

C13H21NS — CID 134550807

IUPACethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate
SMILESC=C/C=C\C=C(C)\C(=N\CCC)SCC
InChIInChI=1S/C13H21NS/c1-5-8-9-10-12(4)13(15-7-3)14-11-6-2/h5,8-10H,1,6-7,11H2,2-4H3/b9-8-,12-10+,14-13-
InChIKeyWMACKOKRXQYECY-MWGCLZOVSA-N
MW223.38 g/mol
LogP4.24
Rot. Bonds6

About ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate

ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate (PubChem CID 134550807) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate.

Molecular Properties

Compound Nameethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate
PubChem CID134550807
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Nameethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate
SMILESC=C/C=C\C=C(C)\C(=N\CCC)SCC
InChIInChI=1S/C13H21NS/c1-5-8-9-10-12(4)13(15-7-3)14-11-6-2/h5,8-10H,1,6-7,11H2,2-4H3/b9-8-,12-10+,14-13-
InChIKeyWMACKOKRXQYECY-MWGCLZOVSA-N
XLogP4.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.24
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 ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate?
The IUPAC name of ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate (CID 134550807) is ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate.
What is the SMILES notation for ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate?
The canonical SMILES for ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate is C=C/C=C\C=C(C)\C(=N\CCC)SCC.
What is the InChIKey of ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate?
The InChIKey is WMACKOKRXQYECY-MWGCLZOVSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-8-9-10-12(4)13(15-7-3)14-11-6-2/h5,8-10H,1,6-7,11H2,2-4H3/b9-8-,12-10+,14-13-.
What are the key properties of ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate?
ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate has a molecular weight of 223.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-2-methyl-N-propylhepta-2,4,6-trienimidothioate is sourced from PubChem (CID 134550807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).