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

C14H19NS — CID 7333696

IUPACazepan-1-yl-(4-methylphenyl)methanethione
SMILESCc1ccc(C(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NS/c1-12-6-8-13(9-7-12)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyOHSDKVSXESCWFM-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.55
Rot. Bonds1

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

azepan-1-yl-(4-methylphenyl)methanethione (PubChem CID 7333696) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is azepan-1-yl-(4-methylphenyl)methanethione.

Molecular Properties

Compound Nameazepan-1-yl-(4-methylphenyl)methanethione
PubChem CID7333696
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Nameazepan-1-yl-(4-methylphenyl)methanethione
SMILESCc1ccc(C(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NS/c1-12-6-8-13(9-7-12)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyOHSDKVSXESCWFM-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylphenyl)methanethione?
The IUPAC name of azepan-1-yl-(4-methylphenyl)methanethione (CID 7333696) is azepan-1-yl-(4-methylphenyl)methanethione.
What is the SMILES notation for azepan-1-yl-(4-methylphenyl)methanethione?
The canonical SMILES for azepan-1-yl-(4-methylphenyl)methanethione is Cc1ccc(C(=S)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-(4-methylphenyl)methanethione?
The InChIKey is OHSDKVSXESCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-12-6-8-13(9-7-12)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-methylphenyl)methanethione?
azepan-1-yl-(4-methylphenyl)methanethione has a molecular weight of 233.38 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-methylphenyl)methanethione is sourced from PubChem (CID 7333696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).