3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid

C17H14N2O5S — CID 17099467

IUPAC3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H14N2O5S/c20-15(10-4-5-13-14(9-10)24-7-6-23-13)19-17(25)18-12-3-1-2-11(8-12)16(21)22/h1-5,8-9H,6-7H2,(H,21,22)(H2,18,19,20,25)
InChIKeyFJYVHXNIPSBFJD-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.28
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid

3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid (PubChem CID 17099467) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
PubChem CID17099467
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H14N2O5S/c20-15(10-4-5-13-14(9-10)24-7-6-23-13)19-17(25)18-12-3-1-2-11(8-12)16(21)22/h1-5,8-9H,6-7H2,(H,21,22)(H2,18,19,20,25)
InChIKeyFJYVHXNIPSBFJD-UHFFFAOYSA-N
XLogP2.28
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17100249
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid (CID 17099467) is 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid is O=C(O)c1cccc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
The InChIKey is FJYVHXNIPSBFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c20-15(10-4-5-13-14(9-10)24-7-6-23-13)19-17(25)18-12-3-1-2-11(8-12)16(21)22/h1-5,8-9H,6-7H2,(H,21,22)(H2,18,19,20,25).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid has a molecular weight of 358.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 17099467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).