2-methylidene-4,5-dihydro-3H-thionin-8-imine

C9H13NS — CID 163425983

IUPAC2-methylidene-4,5-dihydro-3H-thionin-8-imine
SMILES[H]/N=C1\C=CCCCC(=C)SC1
InChIInChI=1S/C9H13NS/c1-8-5-3-2-4-6-9(10)7-11-8/h4,6,10H,1-3,5,7H2/b6-4?,10-9+
InChIKeyAMOFYKYTRSEUKX-VLFDQKLASA-N
MW167.28 g/mol
LogP2.99
Rot. Bonds

About 2-methylidene-4,5-dihydro-3H-thionin-8-imine

2-methylidene-4,5-dihydro-3H-thionin-8-imine (PubChem CID 163425983) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-methylidene-4,5-dihydro-3H-thionin-8-imine.

Molecular Properties

Compound Name2-methylidene-4,5-dihydro-3H-thionin-8-imine
PubChem CID163425983
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-methylidene-4,5-dihydro-3H-thionin-8-imine
SMILES[H]/N=C1\C=CCCCC(=C)SC1
InChIInChI=1S/C9H13NS/c1-8-5-3-2-4-6-9(10)7-11-8/h4,6,10H,1-3,5,7H2/b6-4?,10-9+
InChIKeyAMOFYKYTRSEUKX-VLFDQKLASA-N
XLogP2.99
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4,5-dihydro-3H-thionin-8-imine?
The IUPAC name of 2-methylidene-4,5-dihydro-3H-thionin-8-imine (CID 163425983) is 2-methylidene-4,5-dihydro-3H-thionin-8-imine.
What is the SMILES notation for 2-methylidene-4,5-dihydro-3H-thionin-8-imine?
The canonical SMILES for 2-methylidene-4,5-dihydro-3H-thionin-8-imine is [H]/N=C1\C=CCCCC(=C)SC1.
What is the InChIKey of 2-methylidene-4,5-dihydro-3H-thionin-8-imine?
The InChIKey is AMOFYKYTRSEUKX-VLFDQKLASA-N. The full InChI is InChI=1S/C9H13NS/c1-8-5-3-2-4-6-9(10)7-11-8/h4,6,10H,1-3,5,7H2/b6-4?,10-9+.
What are the key properties of 2-methylidene-4,5-dihydro-3H-thionin-8-imine?
2-methylidene-4,5-dihydro-3H-thionin-8-imine has a molecular weight of 167.28 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4,5-dihydro-3H-thionin-8-imine is sourced from PubChem (CID 163425983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).