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

C18H18N2O3S — CID 823965

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-12-3-5-13(6-4-12)17(21)20-18(24)19-14-7-8-15-16(11-14)23-10-9-22-15/h3-8,11H,2,9-10H2,1H3,(H2,19,20,21,24)
InChIKeyBDNBXHSBCIPHJM-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.15
Rot. Bonds3

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide (PubChem CID 823965) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide
PubChem CID823965
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-12-3-5-13(6-4-12)17(21)20-18(24)19-14-7-8-15-16(11-14)23-10-9-22-15/h3-8,11H,2,9-10H2,1H3,(H2,19,20,21,24)
InChIKeyBDNBXHSBCIPHJM-UHFFFAOYSA-N
XLogP3.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.15
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

Amg-9810
CID 680502
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
CeMMEC13
CID 110694558
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide
CID 680501
(Z)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2176119
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)-4-ethoxybenzamide
CID 786352
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethylbenzamide
CID 1088351

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide (CID 823965) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide is CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide?
The InChIKey is BDNBXHSBCIPHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-12-3-5-13(6-4-12)17(21)20-18(24)19-14-7-8-15-16(11-14)23-10-9-22-15/h3-8,11H,2,9-10H2,1H3,(H2,19,20,21,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide has a molecular weight of 342.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-4-ethylbenzamide is sourced from PubChem (CID 823965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).