2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid

C10H13N3O2S — CID 10214568

IUPAC2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid
SMILESNC(N)=Nc1cccc(C(CS)C(=O)O)c1
InChIInChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)
InChIKeyYHBCRXAIIVZWEW-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.69
Rot. Bonds4

About 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid

2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid (PubChem CID 10214568) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid
PubChem CID10214568
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid
SMILESNC(N)=Nc1cccc(C(CS)C(=O)O)c1
InChIInChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)
InChIKeyYHBCRXAIIVZWEW-UHFFFAOYSA-N
XLogP0.69
TPSA101.70 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid (CID 10214568) is 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid is NC(N)=Nc1cccc(C(CS)C(=O)O)c1.
What is the InChIKey of 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid?
The InChIKey is YHBCRXAIIVZWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13).
What are the key properties of 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid?
2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid has a molecular weight of 239.30 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)phenyl]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10214568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).