1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine

C8H10N2S — CID 143347562

IUPAC1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C=CC=C\C1=N\SC
InChIInChI=1S/C8H10N2S/c1-9-7-5-3-4-6-8(7)10-11-2/h3-6H,1-2H3/b9-7+,10-8-
InChIKeyDTFKPLLNAAATCS-ZWOQCJTASA-N
MW166.25 g/mol
LogP1.90
Rot. Bonds1

About 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine

1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 143347562) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine
PubChem CID143347562
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C=CC=C\C1=N\SC
InChIInChI=1S/C8H10N2S/c1-9-7-5-3-4-6-8(7)10-11-2/h3-6H,1-2H3/b9-7+,10-8-
InChIKeyDTFKPLLNAAATCS-ZWOQCJTASA-N
XLogP1.90
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methylcyclohexa-2,4-dien-1-imine
CID 14398595
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 18724211
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane
CID 53727885
1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine
CID 53921814
2-methylsulfanyl-2H-benzimidazole
CID 69823388
N-ethylcyclohexa-2,4-dien-1-imine
CID 70596285
N-methylsulfanyl-6-propylidenecyclohexa-2,4-dien-1-imine
CID 91203748
(4Z,6Z)-N-methylocta-4,6-dien-3-imine
CID 117937836
2-N-ethyl-1-N-methylcyclohexa-3,5-diene-1,2-diimine
CID 122525288
(4Z)-N-methylocta-4,6-dien-3-imine
CID 123244846
6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
CID 123642712
(4Z)-N-methylhepta-4,6-dien-3-imine
CID 123648540

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine (CID 143347562) is 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine is C/N=C1\C=CC=C\C1=N\SC.
What is the InChIKey of 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is DTFKPLLNAAATCS-ZWOQCJTASA-N. The full InChI is InChI=1S/C8H10N2S/c1-9-7-5-3-4-6-8(7)10-11-2/h3-6H,1-2H3/b9-7+,10-8-.
What are the key properties of 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine?
1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 166.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 143347562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).