azepan-1-yl-(4-methylsulfanylphenyl)methanethione

C14H19NS2 — CID 7333697

IUPACazepan-1-yl-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NS2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyKRVRTVYQCMLYKV-UHFFFAOYSA-N
MW265.45 g/mol
LogP3.96
Rot. Bonds2

About azepan-1-yl-(4-methylsulfanylphenyl)methanethione

azepan-1-yl-(4-methylsulfanylphenyl)methanethione (PubChem CID 7333697) has the molecular formula C14H19NS2 and a molecular weight of 265.45 g/mol. Its IUPAC name is azepan-1-yl-(4-methylsulfanylphenyl)methanethione.

Molecular Properties

Compound Nameazepan-1-yl-(4-methylsulfanylphenyl)methanethione
PubChem CID7333697
Molecular FormulaC14H19NS2
Molecular Weight265.45 g/mol
Exact Mass265.10
IUPAC Nameazepan-1-yl-(4-methylsulfanylphenyl)methanethione
SMILESCSc1ccc(C(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NS2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyKRVRTVYQCMLYKV-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-methylsulfanylphenyl)methanethione?
The IUPAC name of azepan-1-yl-(4-methylsulfanylphenyl)methanethione (CID 7333697) is azepan-1-yl-(4-methylsulfanylphenyl)methanethione.
What is the SMILES notation for azepan-1-yl-(4-methylsulfanylphenyl)methanethione?
The canonical SMILES for azepan-1-yl-(4-methylsulfanylphenyl)methanethione is CSc1ccc(C(=S)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-(4-methylsulfanylphenyl)methanethione?
The InChIKey is KRVRTVYQCMLYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3.
What are the key properties of azepan-1-yl-(4-methylsulfanylphenyl)methanethione?
azepan-1-yl-(4-methylsulfanylphenyl)methanethione has a molecular weight of 265.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-methylsulfanylphenyl)methanethione is sourced from PubChem (CID 7333697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).