1-(azepan-1-yl)-2-phenylethanethione

C14H19NS — CID 19832475

IUPAC1-(azepan-1-yl)-2-phenylethanethione
SMILESS=C(Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H19NS/c16-14(12-13-8-4-3-5-9-13)15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyJJSAIZNATDMMGM-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.43
Rot. Bonds2

About 1-(azepan-1-yl)-2-phenylethanethione

1-(azepan-1-yl)-2-phenylethanethione (PubChem CID 19832475) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-phenylethanethione.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-phenylethanethione
PubChem CID19832475
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name1-(azepan-1-yl)-2-phenylethanethione
SMILESS=C(Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H19NS/c16-14(12-13-8-4-3-5-9-13)15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyJJSAIZNATDMMGM-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl piperidine-1-carbodithioate
CID 58637360
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-phenyl-1-pyrrolidin-1-ylethanimine
CID 54561938
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
2-[2,6-di(propan-2-yl)phenyl]-1-pyrrolidin-1-ylethanethione
CID 158025071
1-(azepan-1-yl)-3-phenylpropan-2-one
CID 43794492
1-(2-benzylprop-2-enyl)piperidine
CID 53360886
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
N-benzylazonane-1-carboxamide
CID 130689649
benzyl piperidine-1-carboxylate
CID 158057698
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-phenylethanethione?
The IUPAC name of 1-(azepan-1-yl)-2-phenylethanethione (CID 19832475) is 1-(azepan-1-yl)-2-phenylethanethione.
What is the SMILES notation for 1-(azepan-1-yl)-2-phenylethanethione?
The canonical SMILES for 1-(azepan-1-yl)-2-phenylethanethione is S=C(Cc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-phenylethanethione?
The InChIKey is JJSAIZNATDMMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c16-14(12-13-8-4-3-5-9-13)15-10-6-1-2-7-11-15/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 1-(azepan-1-yl)-2-phenylethanethione?
1-(azepan-1-yl)-2-phenylethanethione has a molecular weight of 233.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-phenylethanethione is sourced from PubChem (CID 19832475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).