1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one

C9H16N2O2S — CID 107036798

IUPAC1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CCS)CC1=O
InChIInChI=1S/C9H16N2O2S/c1-10-4-2-5-11(7-9(10)13)8(12)3-6-14/h14H,2-7H2,1H3
InChIKeyMMHABCNSNDXTSV-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.00
Rot. Bonds2

About 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one

1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one (PubChem CID 107036798) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
PubChem CID107036798
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CCS)CC1=O
InChIInChI=1S/C9H16N2O2S/c1-10-4-2-5-11(7-9(10)13)8(12)3-6-14/h14H,2-7H2,1H3
InChIKeyMMHABCNSNDXTSV-UHFFFAOYSA-N
XLogP-0.00
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
CID 102889015
4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888829
4-butanoyl-1-methylpiperazin-2-one
CID 64693337
1-methyl-4-[3-(methylamino)propanoyl]piperazin-2-one
CID 64681606
1-methyl-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-2-one
CID 102847763
1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
CID 102847813
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
1-methyl-4-propanoylpiperazin-2-one
CID 64693548
4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one
CID 102892849
1-methyl-4-(2-methyl-2-piperazin-1-ylpropanoyl)-1,4-diazepan-2-one
CID 102888939
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one
CID 102888805
4-(1-aminocyclohexanecarbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888896

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one (CID 107036798) is 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one is CN1CCCN(C(=O)CCS)CC1=O.
What is the InChIKey of 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is MMHABCNSNDXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-10-4-2-5-11(7-9(10)13)8(12)3-6-14/h14H,2-7H2,1H3.
What are the key properties of 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one?
1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 216.31 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 107036798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).