N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine

C9H13NS — CID 123528853

IUPACN-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine
SMILESC=CC(=C/C(C=C)=N/C)SC
InChIInChI=1S/C9H13NS/c1-5-8(10-3)7-9(6-2)11-4/h5-7H,1-2H2,3-4H3/b9-7?,10-8+
InChIKeyVIDZNYKFVFMCTO-LSVQJBSPSA-N
MW167.28 g/mol
LogP2.68
Rot. Bonds4

About N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine

N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine (PubChem CID 123528853) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine.

Molecular Properties

Compound NameN-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine
PubChem CID123528853
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine
SMILESC=CC(=C/C(C=C)=N/C)SC
InChIInChI=1S/C9H13NS/c1-5-8(10-3)7-9(6-2)11-4/h5-7H,1-2H2,3-4H3/b9-7?,10-8+
InChIKeyVIDZNYKFVFMCTO-LSVQJBSPSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-1,1,1-trifluoro-N-methyl-6-methylsulfanylhexa-3,5-dien-2-imine
CID 135159898
(3Z,5E)-6-ethylsulfanyl-1,1,1-trifluoro-N-methylhexa-3,5-dien-2-imine
CID 139471611
(3Z,5Z)-N-methylhepta-3,5-dien-2-imine
CID 89597212
N-methylocta-3,5-dien-2-imine
CID 90686223
(2E,5Z)-N-methylocta-2,5,7-trien-4-imine
CID 91455385
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106
N-methylhepta-1,4,6-trien-3-imine
CID 123514110
(5E)-4-ethyl-5-prop-2-enylidene-2H-1,3-thiazole
CID 123544736
(3Z)-N-methylhepta-3,5-dien-2-imine
CID 123597662
N-methyl-2-(2-methylidenebutylidene)thiophen-3-imine
CID 123630813
(2Z,5Z)-N-methylocta-2,5,7-trien-4-imine
CID 123656129
(4Z)-N-methylhepta-1,4,6-trien-3-imine
CID 124199315

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine?
The IUPAC name of N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine (CID 123528853) is N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine.
What is the SMILES notation for N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine?
The canonical SMILES for N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine is C=CC(=C/C(C=C)=N/C)SC.
What is the InChIKey of N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine?
The InChIKey is VIDZNYKFVFMCTO-LSVQJBSPSA-N. The full InChI is InChI=1S/C9H13NS/c1-5-8(10-3)7-9(6-2)11-4/h5-7H,1-2H2,3-4H3/b9-7?,10-8+.
What are the key properties of N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine?
N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine has a molecular weight of 167.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine is sourced from PubChem (CID 123528853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).