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

C8H17N3S — CID 82162725

IUPAC3-(1,4-diazepan-1-yl)propanethioamide
SMILESNC(=S)CCN1CCCNCC1
InChIInChI=1S/C8H17N3S/c9-8(12)2-6-11-5-1-3-10-4-7-11/h10H,1-7H2,(H2,9,12)
InChIKeyNQJZSELXSSPVIW-UHFFFAOYSA-N
MW187.31 g/mol
LogP-0.04
Rot. Bonds3

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

3-(1,4-diazepan-1-yl)propanethioamide (PubChem CID 82162725) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)propanethioamide
PubChem CID82162725
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name3-(1,4-diazepan-1-yl)propanethioamide
SMILESNC(=S)CCN1CCCNCC1
InChIInChI=1S/C8H17N3S/c9-8(12)2-6-11-5-1-3-10-4-7-11/h10H,1-7H2,(H2,9,12)
InChIKeyNQJZSELXSSPVIW-UHFFFAOYSA-N
XLogP-0.04
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 5-0.04
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)propanethioamide 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

4-Methyl-1,4-diazepane-2-thione
CID 3004237
1-Methyl-1,4-diazepane-5-thione
CID 14002835
3-[1,4]Diazepan-1-yl-propylamine
CID 21874827
N'-[3-(diethylamino)propyl]ethanedithioamide
CID 54507732
1,4-Diazepane-2-thione
CID 59512346
1,4-Diazepane-5-thione
CID 59512448
1-[2-(Dimethylamino)ethyl]-1,4-diazepane-2-thione
CID 139401066
Methane;1-methyl-1,4-diazepane-5-thione
CID 141866035
1,4-Diazepane-2,7-dithione
CID 143366581
Carbamodithioic acid;1-methyl-1,4-diazepane
CID 157466485
1-[2-(Disulfanyl)propan-2-yl]-1,4-diazepane
CID 164152326
Bismuthane;carbamodithioic acid;1-methyl-1,4-diazepane
CID 174760399

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)propanethioamide?
The IUPAC name of 3-(1,4-diazepan-1-yl)propanethioamide (CID 82162725) is 3-(1,4-diazepan-1-yl)propanethioamide.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)propanethioamide?
The canonical SMILES for 3-(1,4-diazepan-1-yl)propanethioamide is NC(=S)CCN1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)propanethioamide?
The InChIKey is NQJZSELXSSPVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c9-8(12)2-6-11-5-1-3-10-4-7-11/h10H,1-7H2,(H2,9,12).
What are the key properties of 3-(1,4-diazepan-1-yl)propanethioamide?
3-(1,4-diazepan-1-yl)propanethioamide has a molecular weight of 187.31 g/mol, XLogP of -0.04, 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)propanethioamide is sourced from PubChem (CID 82162725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).