6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine

C11H15NS — CID 123642712

IUPAC6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
SMILESCCCC=C1C=CC=CC1=NSC
InChIInChI=1S/C11H15NS/c1-3-4-7-10-8-5-6-9-11(10)12-13-2/h5-9H,3-4H2,1-2H3
InChIKeyXLSYIBOLTAQVCV-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.56
Rot. Bonds3

About 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine

6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine (PubChem CID 123642712) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
PubChem CID123642712
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
SMILESCCCC=C1C=CC=CC1=NSC
InChIInChI=1S/C11H15NS/c1-3-4-7-10-8-5-6-9-11(10)12-13-2/h5-9H,3-4H2,1-2H3
InChIKeyXLSYIBOLTAQVCV-UHFFFAOYSA-N
XLogP3.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.56
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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Related Compounds

Benzo[d][2,1]benzothiazepine
CID 22145432
3-(2-Fluoropropan-2-yl)-6-methylthiazepine
CID 146415625
[(6E)-6-methylsulfanyliminocyclohexa-2,4-dien-1-ylidene]methanone
CID 134873672
1-Cyclohexa-1,5-dien-1-ylethanimine
CID 20750402
3-methyl-7H-1,2-benzothiazol-7-ide;yttrium
CID 58110819
6-Ethylidenecyclohexa-2,4-dien-1-imine
CID 67490002
(6Z)-6-(methylsulfanylmethylidene)cyclohexa-2,4-dien-1-imine
CID 89282869
N-methylsulfanyl-6-propylidenecyclohexa-2,4-dien-1-imine
CID 91203748
(6Z)-6-[(Z)-pent-3-en-2-ylidene]cyclohexa-2,4-dien-1-imine
CID 117617002
(6Z)-6-(3-methylbut-2-enylidene)cyclohexa-2,4-dien-1-imine
CID 117855100
(6Z)-6-[(Z)-2-methylbut-2-enylidene]cyclohexa-2,4-dien-1-imine
CID 121339395
3-methyl-N-methylsulfanylpent-3-en-2-imine
CID 123885621

Frequently Asked Questions

What is the IUPAC name of 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine (CID 123642712) is 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine is CCCC=C1C=CC=CC1=NSC.
What is the InChIKey of 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
The InChIKey is XLSYIBOLTAQVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-3-4-7-10-8-5-6-9-11(10)12-13-2/h5-9H,3-4H2,1-2H3.
What are the key properties of 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine?
6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine has a molecular weight of 193.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 123642712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).