2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide

C9H17N3OS — CID 63003036

IUPAC2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide
SMILESCC(CN1CCNC(=O)CC1)C(N)=S
InChIInChI=1S/C9H17N3OS/c1-7(9(10)14)6-12-4-2-8(13)11-3-5-12/h7H,2-6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyKZXBRDPHRBKHEN-UHFFFAOYSA-N
MW215.32 g/mol
LogP-0.27
Rot. Bonds3

About 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide

2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide (PubChem CID 63003036) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide
PubChem CID63003036
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide
SMILESCC(CN1CCNC(=O)CC1)C(N)=S
InChIInChI=1S/C9H17N3OS/c1-7(9(10)14)6-12-4-2-8(13)11-3-5-12/h7H,2-6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyKZXBRDPHRBKHEN-UHFFFAOYSA-N
XLogP-0.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 5-0.27
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

1-[2-(aminomethyl)-3-methylbutyl]-1,4-diazepan-5-one
CID 107443415
3-(1,4-diazepan-1-yl)-2-methylpropanethioamide
CID 82162730
methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 81099789
2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide
CID 62777249
ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
CID 82768810
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanethioamide
CID 43581490
2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide
CID 43585286
1-(2-amino-2-phenylethyl)-1,4-diazepan-5-one
CID 63771217
trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide
CID 63702802
4-[(2R)-2-aminopropyl]piperazin-2-one
CID 69001797
4-[(2R)-2-hydroxypropyl]piperazin-2-one
CID 92979224
2-(5-oxo-1,4-diazepan-1-yl)acetohydrazide
CID 63582967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide (CID 63003036) is 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide is CC(CN1CCNC(=O)CC1)C(N)=S.
What is the InChIKey of 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide?
The InChIKey is KZXBRDPHRBKHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7(9(10)14)6-12-4-2-8(13)11-3-5-12/h7H,2-6H2,1H3,(H2,10,14)(H,11,13).
What are the key properties of 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide?
2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide has a molecular weight of 215.32 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide is sourced from PubChem (CID 63003036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).