N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide

C18H18N2O4S — CID 2291466

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18N2O4S/c1-2-22-14-5-3-4-12(10-14)17(21)20-18(25)19-13-6-7-15-16(11-13)24-9-8-23-15/h3-7,10-11H,2,8-9H2,1H3,(H2,19,20,21,25)
InChIKeyAZAMWZKGXJQCBZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.98
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide (PubChem CID 2291466) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide
PubChem CID2291466
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18N2O4S/c1-2-22-14-5-3-4-12(10-14)17(21)20-18(25)19-13-6-7-15-16(11-13)24-9-8-23-15/h3-7,10-11H,2,8-9H2,1H3,(H2,19,20,21,25)
InChIKeyAZAMWZKGXJQCBZ-UHFFFAOYSA-N
XLogP2.98
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl acetate
CID 3155160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 730782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 732529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethoxybenzamide
CID 754510
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxybenzamide
CID 786352
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate
CID 2122572
N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3142819
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxybenzamide
CID 652336

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide (CID 2291466) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide?
The InChIKey is AZAMWZKGXJQCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-22-14-5-3-4-12(10-14)17(21)20-18(25)19-13-6-7-15-16(11-13)24-9-8-23-15/h3-7,10-11H,2,8-9H2,1H3,(H2,19,20,21,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide has a molecular weight of 358.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide is sourced from PubChem (CID 2291466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).