4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide

C12H14N2O3S — CID 82122796

IUPAC4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
SMILESNC(=S)CCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O3S/c13-11(18)3-4-12(15)14-8-1-2-9-10(7-8)17-6-5-16-9/h1-2,7H,3-6H2,(H2,13,18)(H,14,15)
InChIKeyLWFXGYRHJOVIPL-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.46
Rot. Bonds4

About 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide

4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide (PubChem CID 82122796) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide.

Molecular Properties

Compound Name4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
PubChem CID82122796
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
SMILESNC(=S)CCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O3S/c13-11(18)3-4-12(15)14-8-1-2-9-10(7-8)17-6-5-16-9/h1-2,7H,3-6H2,(H2,13,18)(H,14,15)
InChIKeyLWFXGYRHJOVIPL-UHFFFAOYSA-N
XLogP1.46
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide?
The IUPAC name of 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide (CID 82122796) is 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide.
What is the SMILES notation for 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide?
The canonical SMILES for 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide is NC(=S)CCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide?
The InChIKey is LWFXGYRHJOVIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-11(18)3-4-12(15)14-8-1-2-9-10(7-8)17-6-5-16-9/h1-2,7H,3-6H2,(H2,13,18)(H,14,15).
What are the key properties of 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide?
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide has a molecular weight of 266.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide is sourced from PubChem (CID 82122796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).