3-(1,4-oxazepan-4-yl)butanethioamide

C9H18N2OS — CID 62988867

IUPAC3-(1,4-oxazepan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCOCC1
InChIInChI=1S/C9H18N2OS/c1-8(7-9(10)13)11-3-2-5-12-6-4-11/h8H,2-7H2,1H3,(H2,10,13)
InChIKeyMFJUBJAWPHYIRC-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.77
Rot. Bonds3

About 3-(1,4-oxazepan-4-yl)butanethioamide

3-(1,4-oxazepan-4-yl)butanethioamide (PubChem CID 62988867) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-(1,4-oxazepan-4-yl)butanethioamide.

Molecular Properties

Compound Name3-(1,4-oxazepan-4-yl)butanethioamide
PubChem CID62988867
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name3-(1,4-oxazepan-4-yl)butanethioamide
SMILESCC(CC(N)=S)N1CCCOCC1
InChIInChI=1S/C9H18N2OS/c1-8(7-9(10)13)11-3-2-5-12-6-4-11/h8H,2-7H2,1H3,(H2,10,13)
InChIKeyMFJUBJAWPHYIRC-UHFFFAOYSA-N
XLogP0.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-oxazepan-4-yl)butanethioamide?
The IUPAC name of 3-(1,4-oxazepan-4-yl)butanethioamide (CID 62988867) is 3-(1,4-oxazepan-4-yl)butanethioamide.
What is the SMILES notation for 3-(1,4-oxazepan-4-yl)butanethioamide?
The canonical SMILES for 3-(1,4-oxazepan-4-yl)butanethioamide is CC(CC(N)=S)N1CCCOCC1.
What is the InChIKey of 3-(1,4-oxazepan-4-yl)butanethioamide?
The InChIKey is MFJUBJAWPHYIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(7-9(10)13)11-3-2-5-12-6-4-11/h8H,2-7H2,1H3,(H2,10,13).
What are the key properties of 3-(1,4-oxazepan-4-yl)butanethioamide?
3-(1,4-oxazepan-4-yl)butanethioamide has a molecular weight of 202.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-oxazepan-4-yl)butanethioamide is sourced from PubChem (CID 62988867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).