3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide

C11H21N3OS — CID 102889127

IUPAC3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCCN(C)C(=O)C1
InChIInChI=1S/C11H21N3OS/c1-3-9(7-10(12)16)14-6-4-5-13(2)11(15)8-14/h9H,3-8H2,1-2H3,(H2,12,16)
InChIKeyHUBLSZFIMKSNEK-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.61
Rot. Bonds4

About 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide

3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide (PubChem CID 102889127) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide.

Molecular Properties

Compound Name3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide
PubChem CID102889127
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCCN(C)C(=O)C1
InChIInChI=1S/C11H21N3OS/c1-3-9(7-10(12)16)14-6-4-5-13(2)11(15)8-14/h9H,3-8H2,1-2H3,(H2,12,16)
InChIKeyHUBLSZFIMKSNEK-UHFFFAOYSA-N
XLogP0.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.61
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-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide?
The IUPAC name of 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide (CID 102889127) is 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide.
What is the SMILES notation for 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide?
The canonical SMILES for 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide is CCC(CC(N)=S)N1CCCN(C)C(=O)C1.
What is the InChIKey of 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide?
The InChIKey is HUBLSZFIMKSNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-3-9(7-10(12)16)14-6-4-5-13(2)11(15)8-14/h9H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide?
3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide has a molecular weight of 243.38 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanethioamide is sourced from PubChem (CID 102889127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).