2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine

C11H16N2S — CID 142047902

IUPAC2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine
SMILESCCC/N=C1\C=CC=C(SC)\C1=N/C
InChIInChI=1S/C11H16N2S/c1-4-8-13-9-6-5-7-10(14-3)11(9)12-2/h5-7H,4,8H2,1-3H3/b12-11-,13-9+
InChIKeyOPIPXGMZGGULQK-MOCJCDOWSA-N
MW208.33 g/mol
LogP2.72
Rot. Bonds3

About 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine

2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 142047902) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine
PubChem CID142047902
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine
SMILESCCC/N=C1\C=CC=C(SC)\C1=N/C
InChIInChI=1S/C11H16N2S/c1-4-8-13-9-6-5-7-10(14-3)11(9)12-2/h5-7H,4,8H2,1-3H3/b12-11-,13-9+
InChIKeyOPIPXGMZGGULQK-MOCJCDOWSA-N
XLogP2.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.72
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'}

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Related Compounds

2,3,4,6-Tetrahydro-1,5-benzothiazepine
CID 69958314
2-methyl-5-propylsulfanyl-2H-benzimidazole
CID 70618141
6-(3-Methylsulfanylpropyl)-2,3-dihydropyridine
CID 89244056
(Z)-3-N-methyl-4-methylidene-2-N-[(Z)-2-methylidene-3-methylsulfanylpent-3-enyl]hept-5-ene-2,3-diimine
CID 117829412
(6E)-5-butan-2-yl-6-but-2-enylidene-2,3-dihydro-1,4-thiazine
CID 123212945
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106
N-methyl-5-methylsulfanylhepta-1,4,6-trien-3-imine
CID 123528853
(5E)-4-ethyl-5-prop-2-enylidene-2H-1,3-thiazole
CID 123544736
(6E)-5-butan-2-yl-6-prop-2-enylidene-2,3-dihydro-1,4-thiazine
CID 123616047
(6E)-N-ethyl-6-(3-propan-2-ylsulfanylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
CID 139572395
ethane;methanethiol;2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine;methylsulfanylmethane
CID 142047901
1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 143347562

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine (CID 142047902) is 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine is CCC/N=C1\C=CC=C(SC)\C1=N/C.
What is the InChIKey of 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is OPIPXGMZGGULQK-MOCJCDOWSA-N. The full InChI is InChI=1S/C11H16N2S/c1-4-8-13-9-6-5-7-10(14-3)11(9)12-2/h5-7H,4,8H2,1-3H3/b12-11-,13-9+.
What are the key properties of 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine?
2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 208.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-3-methylsulfanyl-1-N-propylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 142047902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).