2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane

C10H16N2S — CID 143288825

IUPAC2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane
SMILESCCC.[H]/N=C1\C=CC=C\C1=N\SC
InChIInChI=1S/C7H8N2S.C3H8/c1-10-9-7-5-3-2-4-6(7)8;1-3-2/h2-5,8H,1H3;3H2,1-2H3/b8-6+,9-7-;
InChIKeyOGQFZOLZWDEWEG-ULCBHPGJSA-N
MW196.32 g/mol
LogP3.27
Rot. Bonds1

About 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane

2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane (PubChem CID 143288825) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane.

Molecular Properties

Compound Name2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane
PubChem CID143288825
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane
SMILESCCC.[H]/N=C1\C=CC=C\C1=N\SC
InChIInChI=1S/C7H8N2S.C3H8/c1-10-9-7-5-3-2-4-6(7)8;1-3-2/h2-5,8H,1H3;3H2,1-2H3/b8-6+,9-7-;
InChIKeyOGQFZOLZWDEWEG-ULCBHPGJSA-N
XLogP3.27
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

2-N-benzylcyclohexa-3,5-diene-1,2-diimine
CID 149004713
(6Z)-6-[(ethylideneamino)methylidene]cyclohexa-2,4-dien-1-imine
CID 145330530
3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane
CID 144748432
methyl 3-[3-tert-butyl-4-hydroxy-5-[[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]methylamino]phenyl]propanoate
CID 163601450
6-sulfonylcyclohexa-2,4-dien-1-imine
CID 141423215
cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
CID 143547651
2-[4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]cyclobut-2-en-1-yl]naphthalen-1-amine
CID 134525300
5-but-1-en-2-yl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 170121343
2-(4-chlorophenyl)-N-[(5Z)-6-imino-2-methyl-5-methylsulfanyliminocyclohexa-1,3-dien-1-yl]acetamide
CID 135592530
(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide
CID 138398554
2-[2-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-3-[(Z)-4-methoxypent-3-en-2-yl]oxycycloprop-2-en-1-yl]naphthalen-1-amine
CID 134404891
6-[[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]-methylamino]-1-(2-sulfanylethoxy)isoquinolin-5-ol
CID 89150470

Frequently Asked Questions

What is the IUPAC name of 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane?
The IUPAC name of 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane (CID 143288825) is 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane.
What is the SMILES notation for 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane?
The canonical SMILES for 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane is CCC.[H]/N=C1\C=CC=C\C1=N\SC.
What is the InChIKey of 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane?
The InChIKey is OGQFZOLZWDEWEG-ULCBHPGJSA-N. The full InChI is InChI=1S/C7H8N2S.C3H8/c1-10-9-7-5-3-2-4-6(7)8;1-3-2/h2-5,8H,1H3;3H2,1-2H3/b8-6+,9-7-;.
What are the key properties of 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane?
2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane has a molecular weight of 196.32 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine;propane is sourced from PubChem (CID 143288825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).