3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine

C9H11NS — CID 154044169

IUPAC3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
SMILESC=C1C=CC(C)=CC1=NSC
InChIInChI=1S/C9H11NS/c1-7-4-5-8(2)9(6-7)10-11-3/h4-6H,2H2,1,3H3
InChIKeyJNWROMXCQHLJSI-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.78
Rot. Bonds1

About 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine

3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine (PubChem CID 154044169) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
PubChem CID154044169
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
SMILESC=C1C=CC(C)=CC1=NSC
InChIInChI=1S/C9H11NS/c1-7-4-5-8(2)9(6-7)10-11-3/h4-6H,2H2,1,3H3
InChIKeyJNWROMXCQHLJSI-UHFFFAOYSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine (CID 154044169) is 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine is C=C1C=CC(C)=CC1=NSC.
What is the InChIKey of 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
The InChIKey is JNWROMXCQHLJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-7-4-5-8(2)9(6-7)10-11-3/h4-6H,2H2,1,3H3.
What are the key properties of 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine has a molecular weight of 165.26 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 154044169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).