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

C9H19N3S — CID 28745025

IUPAC3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
SMILESCN1CCCN(CCC(N)=S)CC1
InChIInChI=1S/C9H19N3S/c1-11-4-2-5-12(8-7-11)6-3-9(10)13/h2-8H2,1H3,(H2,10,13)
InChIKeyJGECLXBWOFJLCF-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.30
Rot. Bonds3

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

3-(4-methyl-1,4-diazepan-1-yl)propanethioamide (PubChem CID 28745025) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
PubChem CID28745025
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
SMILESCN1CCCN(CCC(N)=S)CC1
InChIInChI=1S/C9H19N3S/c1-11-4-2-5-12(8-7-11)6-3-9(10)13/h2-8H2,1H3,(H2,10,13)
InChIKeyJGECLXBWOFJLCF-UHFFFAOYSA-N
XLogP0.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-yl)propanethioamide
CID 24698723
4-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 175411586
4-(4-methyl-1,4-diazepan-1-yl)butan-2-one
CID 28830199
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
3-(1,4-diazepan-1-yl)propanethioamide
CID 82162725
4-pyrrolidin-1-ylbutanethioamide
CID 18941013
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
3-thiomorpholin-4-ylpropanethioamide
CID 28787445
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
1-methyl-4-(pyrrolidin-1-ylmethyl)-1,4-diazepane
CID 18541096
3-(4-methylpiperazin-1-yl)propanimidamide
CID 24709973
6-(4-methyl-1,4-diazepan-1-yl)hexan-1-ol
CID 107704779

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide (CID 28745025) is 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide is CN1CCCN(CCC(N)=S)CC1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide?
The InChIKey is JGECLXBWOFJLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-11-4-2-5-12(8-7-11)6-3-9(10)13/h2-8H2,1H3,(H2,10,13).
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)propanethioamide?
3-(4-methyl-1,4-diazepan-1-yl)propanethioamide has a molecular weight of 201.34 g/mol, XLogP of 0.30, 3 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)propanethioamide is sourced from PubChem (CID 28745025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).