(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

C7H11N2O3S2+ — CID 172685546

IUPAC(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cc(N)cc(C[S+]=S(=O)(O)O)c1
InChIInChI=1S/C7H10N2O3S2/c8-6-1-5(2-7(9)3-6)4-13-14(10,11)12/h1-3H,4,8-9H2,(H-,10,11,12)/p+1
InChIKeyAZHZYHVXOHOKMK-UHFFFAOYSA-O
MW235.31 g/mol
LogP0.58
Rot. Bonds2

About (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium

(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (PubChem CID 172685546) has the molecular formula C7H11N2O3S2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.

Molecular Properties

Compound Name(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
PubChem CID172685546
Molecular FormulaC7H11N2O3S2+
Molecular Weight235.31 g/mol
Exact Mass235.02
IUPAC Name(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
SMILESNc1cc(N)cc(C[S+]=S(=O)(O)O)c1
InChIInChI=1S/C7H10N2O3S2/c8-6-1-5(2-7(9)3-6)4-13-14(10,11)12/h1-3H,4,8-9H2,(H-,10,11,12)/p+1
InChIKeyAZHZYHVXOHOKMK-UHFFFAOYSA-O
XLogP0.58
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-diaminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172721523
2-(3-aminophenyl)ethyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172763547
3-(3-aminophenyl)propyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium
CID 172682666
[dihydroxy(oxo)-λ6-sulfanylidene]-[(4-phenylphenyl)methyl]sulfanium
CID 172708889
CID 159296954
CID 159296954
(3,5-diaminophenyl)methanol
CID 586680
(3,5-diaminophenyl)methanol;dihydrochloride
CID 3015404
(3,5-diaminophenyl)methanol;hydrochloride
CID 43835078
CID 131877005
CID 131877005
3,5-dichloro-4-ethylsulfonylaniline
CID 106891277
2-(3,5-diaminophenyl)ethylphosphonic acid
CID 166514259
4-(3,5-diaminophenyl)butanoic acid
CID 151286992

Frequently Asked Questions

What is the IUPAC name of (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The IUPAC name of (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium (CID 172685546) is (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium.
What is the SMILES notation for (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The canonical SMILES for (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is Nc1cc(N)cc(C[S+]=S(=O)(O)O)c1.
What is the InChIKey of (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
The InChIKey is AZHZYHVXOHOKMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O3S2/c8-6-1-5(2-7(9)3-6)4-13-14(10,11)12/h1-3H,4,8-9H2,(H-,10,11,12)/p+1.
What are the key properties of (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium?
(3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium has a molecular weight of 235.31 g/mol, XLogP of 0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diaminophenyl)methyl-[dihydroxy(oxo)-λ6-sulfanylidene]sulfanium is sourced from PubChem (CID 172685546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).