4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide

C15H20N2O2S — CID 24689917

IUPAC4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H20N2O2S/c16-15(20)12-5-7-13(8-6-12)19-11-14(18)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H2,16,20)
InChIKeyDFWAHXJOWMQZJE-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.10
Rot. Bonds4

About 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide

4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide (PubChem CID 24689917) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
PubChem CID24689917
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H20N2O2S/c16-15(20)12-5-7-13(8-6-12)19-11-14(18)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H2,16,20)
InChIKeyDFWAHXJOWMQZJE-UHFFFAOYSA-N
XLogP2.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 62931802
4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 61421699
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide (CID 24689917) is 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The InChIKey is DFWAHXJOWMQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c16-15(20)12-5-7-13(8-6-12)19-11-14(18)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H2,16,20).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide?
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide has a molecular weight of 292.40 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide is sourced from PubChem (CID 24689917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).