3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid

C10H13N3O3S — CID 506099

IUPAC3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid
SMILESCS(=O)Cc1ccc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C10H13N3O3S/c1-17(16)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyBUOBJFFQCIENKD-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.17
Rot. Bonds4

About 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid

3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid (PubChem CID 506099) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid
PubChem CID506099
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid
SMILESCS(=O)Cc1ccc(C(=O)O)cc1N=C(N)N
InChIInChI=1S/C10H13N3O3S/c1-17(16)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKeyBUOBJFFQCIENKD-UHFFFAOYSA-N
XLogP0.17
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid (CID 506099) is 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid is CS(=O)Cc1ccc(C(=O)O)cc1N=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid?
The InChIKey is BUOBJFFQCIENKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-17(16)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13).
What are the key properties of 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid?
3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid has a molecular weight of 255.30 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid is sourced from PubChem (CID 506099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).