4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine

C9H12N2S — CID 129215720

IUPAC4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(SC(C)C)=C\C1=N/[H]
InChIInChI=1S/C9H12N2S/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3/b10-8+,11-9+
InChIKeyLHKQIRHJOACASA-GFULKKFKSA-N
MW180.28 g/mol
LogP2.62
Rot. Bonds2

About 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine

4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 129215720) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine
PubChem CID129215720
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(SC(C)C)=C\C1=N/[H]
InChIInChI=1S/C9H12N2S/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3/b10-8+,11-9+
InChIKeyLHKQIRHJOACASA-GFULKKFKSA-N
XLogP2.62
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine (CID 129215720) is 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(SC(C)C)=C\C1=N/[H].
What is the InChIKey of 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is LHKQIRHJOACASA-GFULKKFKSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3/b10-8+,11-9+.
What are the key properties of 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine?
4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 180.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 129215720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).