3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide

C9H17N3OS — CID 28942547

IUPAC3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide
SMILESCN1CCCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H17N3OS/c1-11-3-2-4-12(6-5-11)9(13)7-8(10)14/h2-7H2,1H3,(H2,10,14)
InChIKeyBYFYRAYMDYSBMF-UHFFFAOYSA-N
MW215.32 g/mol
LogP-0.17
Rot. Bonds2

About 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide

3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide (PubChem CID 28942547) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide
PubChem CID28942547
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide
SMILESCN1CCCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H17N3OS/c1-11-3-2-4-12(6-5-11)9(13)7-8(10)14/h2-7H2,1H3,(H2,10,14)
InChIKeyBYFYRAYMDYSBMF-UHFFFAOYSA-N
XLogP-0.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide (CID 28942547) is 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide is CN1CCCN(C(=O)CC(N)=S)CC1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide?
The InChIKey is BYFYRAYMDYSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-11-3-2-4-12(6-5-11)9(13)7-8(10)14/h2-7H2,1H3,(H2,10,14).
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide?
3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide has a molecular weight of 215.32 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 28942547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).