4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid

C12H16N2O2S2 — CID 113489573

IUPAC4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCC1CSCCS1
InChIInChI=1S/C12H16N2O2S2/c13-10-2-1-8(12(15)16)5-11(10)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7,13H2,(H,15,16)
InChIKeyBFKBTVJLWKAAAV-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.23
Rot. Bonds4

About 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid

4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid (PubChem CID 113489573) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
PubChem CID113489573
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCC1CSCCS1
InChIInChI=1S/C12H16N2O2S2/c13-10-2-1-8(12(15)16)5-11(10)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7,13H2,(H,15,16)
InChIKeyBFKBTVJLWKAAAV-UHFFFAOYSA-N
XLogP2.23
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
CID 113489433
3-amino-2-(1,4-dithian-2-ylmethylamino)benzamide
CID 113489575
2-(1,4-dithian-2-ylmethylamino)-6-ethylpyridine-4-carboxylic acid
CID 113489440
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
CID 103264357
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
CID 113489320
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-amino-3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzamide
CID 79353564
4-amino-N-(1,4-dithian-2-ylmethyl)quinoline-2-carboxamide
CID 115752010

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid (CID 113489573) is 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid is Nc1ccc(C(=O)O)cc1NCC1CSCCS1.
What is the InChIKey of 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid?
The InChIKey is BFKBTVJLWKAAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c13-10-2-1-8(12(15)16)5-11(10)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7,13H2,(H,15,16).
What are the key properties of 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid?
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid has a molecular weight of 284.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 113489573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).