4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid

C14H16N2O6S — CID 3482863

IUPAC4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid
SMILESCC(=O)OC1OCCOC1NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O6S/c1-8(17)22-13-11(20-6-7-21-13)16-14(23)15-10-4-2-9(3-5-10)12(18)19/h2-5,11,13H,6-7H2,1H3,(H,18,19)(H2,15,16,23)
InChIKeyAJMLJXDISIHTAR-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.93
Rot. Bonds4

About 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid

4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid (PubChem CID 3482863) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid
PubChem CID3482863
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid
SMILESCC(=O)OC1OCCOC1NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16N2O6S/c1-8(17)22-13-11(20-6-7-21-13)16-14(23)15-10-4-2-9(3-5-10)12(18)19/h2-5,11,13H,6-7H2,1H3,(H,18,19)(H2,15,16,23)
InChIKeyAJMLJXDISIHTAR-UHFFFAOYSA-N
XLogP0.93
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate
CID 759175
1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
CID 51562701
ethyl 4-[(3,4,5-triacetyloxyoxan-2-yl)carbamothioylamino]benzoate
CID 4014881
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449201
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]benzoate
CID 129449202
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[(4-chlorophenyl)carbamothioylamino]oxolan-2-yl]methyl acetate
CID 101089617
4-[[(2S,3S)-3-(4-carboxyphenoxy)-1,4-dioxan-2-yl]oxy]benzoic acid
CID 2311273
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[3-[[4-(4-anilinoanilino)-4-oxobutanoyl]amino]oxolan-2-yl] acetate
CID 22711569

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid (CID 3482863) is 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid is CC(=O)OC1OCCOC1NC(=S)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid?
The InChIKey is AJMLJXDISIHTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-8(17)22-13-11(20-6-7-21-13)16-14(23)15-10-4-2-9(3-5-10)12(18)19/h2-5,11,13H,6-7H2,1H3,(H,18,19)(H2,15,16,23).
What are the key properties of 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid?
4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid has a molecular weight of 340.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyloxy-1,4-dioxan-2-yl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).