4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide

C16H21N3O3S — CID 3695781

IUPAC4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21N3O3S/c1-12(20)18-5-2-6-19(8-7-18)16(23)17-13-3-4-14-15(11-13)22-10-9-21-14/h3-4,11H,2,5-10H2,1H3,(H,17,23)
InChIKeyBTAIBLNIFMAWSP-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.71
Rot. Bonds1

About 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide

4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide (PubChem CID 3695781) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
PubChem CID3695781
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
SMILESCC(=O)N1CCCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21N3O3S/c1-12(20)18-5-2-6-19(8-7-18)16(23)17-13-3-4-14-15(11-13)22-10-9-21-14/h3-4,11H,2,5-10H2,1H3,(H,17,23)
InChIKeyBTAIBLNIFMAWSP-UHFFFAOYSA-N
XLogP1.71
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
CID 3785277
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbothioamide
CID 23967245
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375192
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933
2-(4-acetylpiperazin-1-yl)-N-(1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 108508457

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide (CID 3695781) is 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide is CC(=O)N1CCCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide?
The InChIKey is BTAIBLNIFMAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(20)18-5-2-6-19(8-7-18)16(23)17-13-3-4-14-15(11-13)22-10-9-21-14/h3-4,11H,2,5-10H2,1H3,(H,17,23).
What are the key properties of 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide?
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide has a molecular weight of 335.43 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3695781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).