N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide

C18H18N2O3S — CID 969393

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18N2O3S/c1-11-7-12(2)9-13(8-11)17(21)20-18(24)19-14-3-4-15-16(10-14)23-6-5-22-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,20,21,24)
InChIKeyDLXMVFLSRXMKFA-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.20
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide (PubChem CID 969393) 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)-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide
PubChem CID969393
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18N2O3S/c1-11-7-12(2)9-13(8-11)17(21)20-18(24)19-14-3-4-15-16(10-14)23-6-5-22-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,20,21,24)
InChIKeyDLXMVFLSRXMKFA-UHFFFAOYSA-N
XLogP3.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide (CID 969393) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide?
The InChIKey is DLXMVFLSRXMKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-7-12(2)9-13(8-11)17(21)20-18(24)19-14-3-4-15-16(10-14)23-6-5-22-15/h3-4,7-10H,5-6H2,1-2H3,(H2,19,20,21,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3,5-dimethylbenzamide has a molecular weight of 342.42 g/mol, XLogP of 3.20, 2 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)-3,5-dimethylbenzamide is sourced from PubChem (CID 969393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).