N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine

C9H13NS — CID 143768532

IUPACN-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\SC)C(=C)C
InChIInChI=1S/C9H13NS/c1-6-8(10-4)9(11-5)7(2)3/h6H,1-2,4H2,3,5H3/b9-8+
InChIKeyZLRZXMVDMGQINZ-CMDGGOBGSA-N
MW167.28 g/mol
LogP3.02
Rot. Bonds4

About N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine

N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (PubChem CID 143768532) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
PubChem CID143768532
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\SC)C(=C)C
InChIInChI=1S/C9H13NS/c1-6-8(10-4)9(11-5)7(2)3/h6H,1-2,4H2,3,5H3/b9-8+
InChIKeyZLRZXMVDMGQINZ-CMDGGOBGSA-N
XLogP3.02
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 ≤ 53.02
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'}

Analyze N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine with MolForge

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Related Compounds

(5Z,7Z)-7-methyl-4-methylidene-9H-1,3-thiazonine
CID 89832477
(5Z,7Z)-6,7-dimethyl-4-methylidene-9H-1,3-thiazonine
CID 89891585
4-(2-Methylhex-4-en-3-ylidene)-5-propan-2-ylidene-1,3-thiazole
CID 91027427
methyl N-(3-methylocta-1,3,5-trien-2-yl)methanimidothioate
CID 123168665
N-(2-methylsulfanylcyclohexa-1,3-dien-1-yl)methanimine
CID 123516648
4-Ethylidene-5-(2-methylprop-2-enylidene)-1,3-thiazole
CID 124006924
2,10-Dimethyl-7-thia-9-azabicyclo[4.3.1]deca-1(10),2,4,8-tetraene
CID 132058500
4,10-Dimethyl-7-thia-9-azabicyclo[4.3.1]deca-1(10),2,4,8-tetraene
CID 132058502
N-[(3Z,5E)-2-methyl-6-methylsulfanylhepta-3,5-dien-3-yl]methanimine
CID 137384360
(4E)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1,3-thiazole
CID 141864711
N-[(3Z)-1-methylsulfanylhexa-3,5-dien-3-yl]methanimine
CID 143081164
Ethane;5-methylcyclohepta[d][1,3]thiazole
CID 143108302

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The IUPAC name of N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine (CID 143768532) is N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(\SC)C(=C)C.
What is the InChIKey of N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
The InChIKey is ZLRZXMVDMGQINZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-8(10-4)9(11-5)7(2)3/h6H,1-2,4H2,3,5H3/b9-8+.
What are the key properties of N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine?
N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine has a molecular weight of 167.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 143768532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).