2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide

C16H24N2OS — CID 43290517

IUPAC2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCN1CCCCCCC1
InChIInChI=1S/C16H24N2OS/c17-16(20)14-8-4-5-9-15(14)19-13-12-18-10-6-2-1-3-7-11-18/h4-5,8-9H,1-3,6-7,10-13H2,(H2,17,20)
InChIKeyLOQCZCWDPXEYQU-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide

2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 43290517) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
PubChem CID43290517
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCN1CCCCCCC1
InChIInChI=1S/C16H24N2OS/c17-16(20)14-8-4-5-9-15(14)19-13-12-18-10-6-2-1-3-7-11-18/h4-5,8-9H,1-3,6-7,10-13H2,(H2,17,20)
InChIKeyLOQCZCWDPXEYQU-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.97
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

2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
2-(2-piperidin-1-ylethoxy)naphthalene-1-carbothioamide
CID 20987051
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
CID 63164009
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
CID 43290553
3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide
CID 80512741
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide (CID 43290517) is 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCCN1CCCCCCC1.
What is the InChIKey of 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is LOQCZCWDPXEYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c17-16(20)14-8-4-5-9-15(14)19-13-12-18-10-6-2-1-3-7-11-18/h4-5,8-9H,1-3,6-7,10-13H2,(H2,17,20).
What are the key properties of 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43290517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).