4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid

C9H10N2O3S2 — CID 129105915

IUPAC4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCOC(=S)S
InChIInChI=1S/C9H10N2O3S2/c10-6-2-1-5(8(12)13)3-7(6)11-4-14-9(15)16/h1-3,11H,4,10H2,(H,12,13)(H,15,16)
InChIKeyONPCYTCORSKEBH-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.57
Rot. Bonds4

About 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid

4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid (PubChem CID 129105915) has the molecular formula C9H10N2O3S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid
PubChem CID129105915
Molecular FormulaC9H10N2O3S2
Molecular Weight258.32 g/mol
Exact Mass258.01
IUPAC Name4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCOC(=S)S
InChIInChI=1S/C9H10N2O3S2/c10-6-2-1-5(8(12)13)3-7(6)11-4-14-9(15)16/h1-3,11H,4,10H2,(H,12,13)(H,15,16)
InChIKeyONPCYTCORSKEBH-UHFFFAOYSA-N
XLogP1.57
TPSA84.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
CID 82791345
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
4-amino-3-(methylcarbamothioylamino)benzoic acid
CID 141327884
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid
CID 82795636
4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 82785079
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
4-amino-3-(2-pyridin-2-ylethylamino)benzoic acid
CID 82785039
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742467

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid?
The IUPAC name of 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid (CID 129105915) is 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid is Nc1ccc(C(=O)O)cc1NCOC(=S)S.
What is the InChIKey of 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid?
The InChIKey is ONPCYTCORSKEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S2/c10-6-2-1-5(8(12)13)3-7(6)11-4-14-9(15)16/h1-3,11H,4,10H2,(H,12,13)(H,15,16).
What are the key properties of 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid?
4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid is sourced from PubChem (CID 129105915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).