3-(1,4-diazepan-1-yl)-2-methylpropanethioamide

C9H19N3S — CID 82162730

IUPAC3-(1,4-diazepan-1-yl)-2-methylpropanethioamide
SMILESCC(CN1CCCNCC1)C(N)=S
InChIInChI=1S/C9H19N3S/c1-8(9(10)13)7-12-5-2-3-11-4-6-12/h8,11H,2-7H2,1H3,(H2,10,13)
InChIKeyMAWKCUYGRGVGRZ-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.20
Rot. Bonds3

About 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide

3-(1,4-diazepan-1-yl)-2-methylpropanethioamide (PubChem CID 82162730) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-2-methylpropanethioamide
PubChem CID82162730
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name3-(1,4-diazepan-1-yl)-2-methylpropanethioamide
SMILESCC(CN1CCCNCC1)C(N)=S
InChIInChI=1S/C9H19N3S/c1-8(9(10)13)7-12-5-2-3-11-4-6-12/h8,11H,2-7H2,1H3,(H2,10,13)
InChIKeyMAWKCUYGRGVGRZ-UHFFFAOYSA-N
XLogP0.20
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propanethioamide
CID 62777249
2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide
CID 63003036
2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide
CID 43585286
3-(1,4-diazepan-1-yl)propanethioamide
CID 82162725
2-(2-methyl-3-piperazin-1-ylpropanoyl)oxyethyl 2-methyl-3-piperazin-1-ylpropanoate
CID 142196227
N'-hydroxy-2-methyl-3-pyrrolidin-1-ylpropanimidamide
CID 43367727
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanethioamide
CID 43581490
1-cyclopentyl-2-methyl-3-piperazin-1-ylpropan-1-one
CID 116924032
2-methyl-1,3-di(piperazin-1-yl)propan-1-one
CID 82511421
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239
1-[bis(2-methylpropyl)amino]-3-(1,4-diazepan-1-yl)propan-2-ol
CID 54773489
piperazine;1-piperazin-1-ylpropan-2-ol
CID 174899588

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide (CID 82162730) is 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide is CC(CN1CCCNCC1)C(N)=S.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide?
The InChIKey is MAWKCUYGRGVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-8(9(10)13)7-12-5-2-3-11-4-6-12/h8,11H,2-7H2,1H3,(H2,10,13).
What are the key properties of 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide?
3-(1,4-diazepan-1-yl)-2-methylpropanethioamide has a molecular weight of 201.34 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-2-methylpropanethioamide is sourced from PubChem (CID 82162730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).