2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine

C11H16N2S — CID 142145332

IUPAC2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\C)C(SCCCC)=C1
InChIInChI=1S/C11H16N2S/c1-3-4-7-14-11-8-9(12)5-6-10(11)13-2/h5-6,8,12H,3-4,7H2,1-2H3/b12-9+,13-10+
InChIKeySOAMMUGLKIGWCM-JOWSBRCASA-N
MW208.33 g/mol
LogP3.06
Rot. Bonds4

About 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine

2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 142145332) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine
PubChem CID142145332
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\C)C(SCCCC)=C1
InChIInChI=1S/C11H16N2S/c1-3-4-7-14-11-8-9(12)5-6-10(11)13-2/h5-6,8,12H,3-4,7H2,1-2H3/b12-9+,13-10+
InChIKeySOAMMUGLKIGWCM-JOWSBRCASA-N
XLogP3.06
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Prop-2-enylsulfanylcyclohexa-2,5-diene-1,4-diimine
CID 70164291
(6E)-5-ethenyl-6-ethylidene-3,3-dimethyl-2H-1,4-thiazine
CID 123687327
(E)-6-ethylsulfanyl-N-methylhept-3-en-2-imine
CID 139378591
ethane;(2E)-N-ethyl-2-ethylidenethiophen-3-imine
CID 144296091
ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate
CID 144510646

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine (CID 142145332) is 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\C)C(SCCCC)=C1.
What is the InChIKey of 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is SOAMMUGLKIGWCM-JOWSBRCASA-N. The full InChI is InChI=1S/C11H16N2S/c1-3-4-7-14-11-8-9(12)5-6-10(11)13-2/h5-6,8,12H,3-4,7H2,1-2H3/b12-9+,13-10+.
What are the key properties of 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 208.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-N-methylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 142145332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).