2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide

C7H13N3OS — CID 65361002

IUPAC2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide
SMILESNC(=S)CN1CCCNC(=O)C1
InChIInChI=1S/C7H13N3OS/c8-6(12)4-10-3-1-2-9-7(11)5-10/h1-5H2,(H2,8,12)(H,9,11)
InChIKeyAJLJYASIMZOEMI-UHFFFAOYSA-N
MW187.27 g/mol
LogP-0.91
Rot. Bonds2

About 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide

2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide (PubChem CID 65361002) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide
PubChem CID65361002
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide
SMILESNC(=S)CN1CCCNC(=O)C1
InChIInChI=1S/C7H13N3OS/c8-6(12)4-10-3-1-2-9-7(11)5-10/h1-5H2,(H2,8,12)(H,9,11)
InChIKeyAJLJYASIMZOEMI-UHFFFAOYSA-N
XLogP-0.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
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 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide?
The IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide (CID 65361002) is 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide.
What is the SMILES notation for 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide?
The canonical SMILES for 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide is NC(=S)CN1CCCNC(=O)C1.
What is the InChIKey of 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide?
The InChIKey is AJLJYASIMZOEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c8-6(12)4-10-3-1-2-9-7(11)5-10/h1-5H2,(H2,8,12)(H,9,11).
What are the key properties of 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide?
2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide has a molecular weight of 187.27 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide is sourced from PubChem (CID 65361002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).