4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide

C13H19N3O2S — CID 3868005

IUPAC4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C13H19N3O2S/c1-11(17)15-5-3-6-16(8-7-15)13(19)14-10-12-4-2-9-18-12/h2,4,9H,3,5-8,10H2,1H3,(H,14,19)
InChIKeyXAILAAWDIVSGIT-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.21
Rot. Bonds2

About 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide

4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3868005) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
PubChem CID3868005
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C13H19N3O2S/c1-11(17)15-5-3-6-16(8-7-15)13(19)14-10-12-4-2-9-18-12/h2,4,9H,3,5-8,10H2,1H3,(H,14,19)
InChIKeyXAILAAWDIVSGIT-UHFFFAOYSA-N
XLogP1.21
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide 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

N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
N-(furan-2-ylmethyl)-4-oxo-4-piperidin-1-ylbutanamide
CID 865161
6-(4-acetylpiperazine-1-carbonyl)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109097000
N-(furan-2-ylmethyl)acetamide
CID 2394850
3-(azepan-1-yl)-N-(furan-2-ylmethyl)-3-oxopropanamide
CID 108945088
N-(furan-2-ylmethyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958739
5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076327
methyl 4-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076372

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide (CID 3868005) is 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide is CC(=O)N1CCCN(C(=S)NCc2ccco2)CC1.
What is the InChIKey of 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is XAILAAWDIVSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-11(17)15-5-3-6-16(8-7-15)13(19)14-10-12-4-2-9-18-12/h2,4,9H,3,5-8,10H2,1H3,(H,14,19).
What are the key properties of 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3868005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).