3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide

C13H26N2OS — CID 112748065

IUPAC3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide
SMILESCC(O)CC1CCCCCN1C(C)CC(N)=S
InChIInChI=1S/C13H26N2OS/c1-10(8-13(14)17)15-7-5-3-4-6-12(15)9-11(2)16/h10-12,16H,3-9H2,1-2H3,(H2,14,17)
InChIKeyAVDKVBJQDSNNLZ-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.07
Rot. Bonds5

About 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide

3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide (PubChem CID 112748065) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide.

Molecular Properties

Compound Name3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide
PubChem CID112748065
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide
SMILESCC(O)CC1CCCCCN1C(C)CC(N)=S
InChIInChI=1S/C13H26N2OS/c1-10(8-13(14)17)15-7-5-3-4-6-12(15)9-11(2)16/h10-12,16H,3-9H2,1-2H3,(H2,14,17)
InChIKeyAVDKVBJQDSNNLZ-UHFFFAOYSA-N
XLogP2.07
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-Hydroxyethyl)piperidin-1-yl]pentanethioamide
CID 43367747
3-[2-(2-Hydroxyethyl)piperidin-1-yl]butanethioamide
CID 60914875
1-[1-[3-(Cyclopropylamino)propyl]azepan-2-yl]propan-2-ol
CID 112748264
1-[1-(3-Aminocyclohexyl)azepan-2-yl]propan-2-ol
CID 112748521
1-[1-(3-Amino-3-methylbutyl)azepan-2-yl]propan-2-ol
CID 112753994
1-[1-[3-(Dimethylamino)propyl]azepan-2-yl]propan-2-ol
CID 113596282
5-[2-(Hydroxymethyl)azepan-1-yl]pentanethioamide
CID 116634855
2-[2-(Hydroxymethyl)azepan-1-yl]propanethioamide
CID 116634856
3-[2-(Hydroxymethyl)azepan-1-yl]propanethioamide
CID 116634860
3-[2-(Hydroxymethyl)azepan-1-yl]pentanethioamide
CID 116634861
3-[2-(Hydroxymethyl)azepan-1-yl]butanethioamide
CID 116634873
2-[2-(Hydroxymethyl)azepan-1-yl]butanethioamide
CID 116634875

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide?
The IUPAC name of 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide (CID 112748065) is 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide.
What is the SMILES notation for 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide?
The canonical SMILES for 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide is CC(O)CC1CCCCCN1C(C)CC(N)=S.
What is the InChIKey of 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide?
The InChIKey is AVDKVBJQDSNNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-10(8-13(14)17)15-7-5-3-4-6-12(15)9-11(2)16/h10-12,16H,3-9H2,1-2H3,(H2,14,17).
What are the key properties of 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide?
3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide has a molecular weight of 258.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxypropyl)azepan-1-yl]butanethioamide is sourced from PubChem (CID 112748065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).