2-methylsulfanyl-1H-perimidine

C12H10N2S — CID 13171410

IUPAC2-methylsulfanyl-1H-perimidine
SMILESCSC1=Nc2cccc3cccc(c23)N1
InChIInChI=1S/C12H10N2S/c1-15-12-13-9-6-2-4-8-5-3-7-10(14-12)11(8)9/h2-7H,1H3,(H,13,14)
InChIKeyHMEVZBYEHKWSDJ-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.62
Rot. Bonds

About 2-methylsulfanyl-1H-perimidine

2-methylsulfanyl-1H-perimidine (PubChem CID 13171410) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-methylsulfanyl-1H-perimidine.

Molecular Properties

Compound Name2-methylsulfanyl-1H-perimidine
PubChem CID13171410
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name2-methylsulfanyl-1H-perimidine
SMILESCSC1=Nc2cccc3cccc(c23)N1
InChIInChI=1S/C12H10N2S/c1-15-12-13-9-6-2-4-8-5-3-7-10(14-12)11(8)9/h2-7H,1H3,(H,13,14)
InChIKeyHMEVZBYEHKWSDJ-UHFFFAOYSA-N
XLogP3.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1H-perimidine?
The IUPAC name of 2-methylsulfanyl-1H-perimidine (CID 13171410) is 2-methylsulfanyl-1H-perimidine.
What is the SMILES notation for 2-methylsulfanyl-1H-perimidine?
The canonical SMILES for 2-methylsulfanyl-1H-perimidine is CSC1=Nc2cccc3cccc(c23)N1.
What is the InChIKey of 2-methylsulfanyl-1H-perimidine?
The InChIKey is HMEVZBYEHKWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c1-15-12-13-9-6-2-4-8-5-3-7-10(14-12)11(8)9/h2-7H,1H3,(H,13,14).
What are the key properties of 2-methylsulfanyl-1H-perimidine?
2-methylsulfanyl-1H-perimidine has a molecular weight of 214.29 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1H-perimidine is sourced from PubChem (CID 13171410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).