N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C13H16N2O3S — CID 62666900

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CNC(=O)c1cccc2c1OCCO2)C(N)=S
InChIInChI=1S/C13H16N2O3S/c1-8(12(14)19)7-15-13(16)9-3-2-4-10-11(9)18-6-5-17-10/h2-4,8H,5-7H2,1H3,(H2,14,19)(H,15,16)
InChIKeyJMIOTYJVMSKRDB-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.11
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 62666900) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID62666900
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CNC(=O)c1cccc2c1OCCO2)C(N)=S
InChIInChI=1S/C13H16N2O3S/c1-8(12(14)19)7-15-13(16)9-3-2-4-10-11(9)18-6-5-17-10/h2-4,8H,5-7H2,1H3,(H2,14,19)(H,15,16)
InChIKeyJMIOTYJVMSKRDB-UHFFFAOYSA-N
XLogP1.11
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.11
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-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
CID 65218612
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 62666900) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(CNC(=O)c1cccc2c1OCCO2)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is JMIOTYJVMSKRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(12(14)19)7-15-13(16)9-3-2-4-10-11(9)18-6-5-17-10/h2-4,8H,5-7H2,1H3,(H2,14,19)(H,15,16).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 62666900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).