N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H15N3O3S — CID 17100249

IUPACN-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)NNc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15N3O3S/c20-15(11-6-7-13-14(10-11)22-9-8-21-13)17-16(23)19-18-12-4-2-1-3-5-12/h1-7,10,18H,8-9H2,(H2,17,19,20,23)
InChIKeyIJAZRSOKWIDETH-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.09
Rot. Bonds3

About N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 17100249) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID17100249
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)NNc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15N3O3S/c20-15(11-6-7-13-14(10-11)22-9-8-21-13)17-16(23)19-18-12-4-2-1-3-5-12/h1-7,10,18H,8-9H2,(H2,17,19,20,23)
InChIKeyIJAZRSOKWIDETH-UHFFFAOYSA-N
XLogP2.09
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
N-(anilinocarbamothioyl)-3,4-dimethylbenzamide
CID 17100202
N-[(2-benzoyl-4-chlorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17103251
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099465
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675

Frequently Asked Questions

What is the IUPAC name of N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 17100249) is N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)NNc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IJAZRSOKWIDETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-15(11-6-7-13-14(10-11)22-9-8-21-13)17-16(23)19-18-12-4-2-1-3-5-12/h1-7,10,18H,8-9H2,(H2,17,19,20,23).
What are the key properties of N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 17100249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).