3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide

C17H26N2OS — CID 65281532

IUPAC3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
SMILESCC1(C)CCCN(CCOc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C17H26N2OS/c1-17(2)7-4-9-19(10-8-17)11-12-20-15-6-3-5-14(13-15)16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H2,18,21)
InChIKeyWMGOAYCLOVOCSX-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.21
Rot. Bonds5

About 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide

3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 65281532) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
PubChem CID65281532
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
SMILESCC1(C)CCCN(CCOc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C17H26N2OS/c1-17(2)7-4-9-19(10-8-17)11-12-20-15-6-3-5-14(13-15)16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H2,18,21)
InChIKeyWMGOAYCLOVOCSX-UHFFFAOYSA-N
XLogP3.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.21
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

3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958081
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
CID 43290924

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide (CID 65281532) is 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide is CC1(C)CCCN(CCOc2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is WMGOAYCLOVOCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-17(2)7-4-9-19(10-8-17)11-12-20-15-6-3-5-14(13-15)16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H2,18,21).
What are the key properties of 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide?
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 306.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 65281532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).