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

C18H16N2O5S — CID 28687679

IUPAC4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O5S/c1-10-8-12(17(22)23)2-4-13(10)19-18(26)20-16(21)11-3-5-14-15(9-11)25-7-6-24-14/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,26)
InChIKeyYWSIWYXNKWIBOL-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.59
Rot. Bonds3

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

4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid (PubChem CID 28687679) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
PubChem CID28687679
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O5S/c1-10-8-12(17(22)23)2-4-13(10)19-18(26)20-16(21)11-3-5-14-15(9-11)25-7-6-24-14/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,26)
InChIKeyYWSIWYXNKWIBOL-UHFFFAOYSA-N
XLogP2.59
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.59
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

4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
N-[(2-benzoyl-4-chlorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17103251
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
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-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid (CID 28687679) is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid?
The InChIKey is YWSIWYXNKWIBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-10-8-12(17(22)23)2-4-13(10)19-18(26)20-16(21)11-3-5-14-15(9-11)25-7-6-24-14/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,20,21,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid?
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid has a molecular weight of 372.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid is sourced from PubChem (CID 28687679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).