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

C14H19NOS — CID 841625

IUPACazepan-1-yl-(4-methoxyphenyl)methanethione
SMILESCOc1ccc(C(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-16-13-8-6-12(7-9-13)14(17)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyQOKHKPQVXZPGFY-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.25
Rot. Bonds2

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

azepan-1-yl-(4-methoxyphenyl)methanethione (PubChem CID 841625) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is azepan-1-yl-(4-methoxyphenyl)methanethione.

Molecular Properties

Compound Nameazepan-1-yl-(4-methoxyphenyl)methanethione
PubChem CID841625
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Nameazepan-1-yl-(4-methoxyphenyl)methanethione
SMILESCOc1ccc(C(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H19NOS/c1-16-13-8-6-12(7-9-13)14(17)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
InChIKeyQOKHKPQVXZPGFY-UHFFFAOYSA-N
XLogP3.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxybenzyl isothiocyanate
CID 123197
4-Methoxybenzenecarbothioamide
CID 736827
1-(4-Methoxybenzyl)azepane
CID 763595
1-(4-methoxyphenyl)-N-methylmethanamine
CID 485407
1-Benzyl-4-(4-methoxybenzyl)piperazine
CID 762919
Dimethyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9835304
2-(4-Methoxyphenyl)-1-methylpyrrolidine
CID 44386904
N-(4-methoxybenzyl)cyclohexanamine
CID 274796
4-(4-Methoxybenzyl)morpholine
CID 782439
N-benzyl-4-methoxybenzenecarbothioamide
CID 1520123
Bis(4-methoxybenzyl)amine
CID 714952
Benzyl[(4-methoxyphenyl)methyl]amine
CID 738564

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-methoxyphenyl)methanethione?
The IUPAC name of azepan-1-yl-(4-methoxyphenyl)methanethione (CID 841625) is azepan-1-yl-(4-methoxyphenyl)methanethione.
What is the SMILES notation for azepan-1-yl-(4-methoxyphenyl)methanethione?
The canonical SMILES for azepan-1-yl-(4-methoxyphenyl)methanethione is COc1ccc(C(=S)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-(4-methoxyphenyl)methanethione?
The InChIKey is QOKHKPQVXZPGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-16-13-8-6-12(7-9-13)14(17)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-methoxyphenyl)methanethione?
azepan-1-yl-(4-methoxyphenyl)methanethione has a molecular weight of 249.38 g/mol, XLogP of 3.25, 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-methoxyphenyl)methanethione is sourced from PubChem (CID 841625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).