2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid

C5H11N3O2S — CID 118362433

IUPAC2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid
SMILESCC(SCN=C(N)N)C(=O)O
InChIInChI=1S/C5H11N3O2S/c1-3(4(9)10)11-2-8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8)
InChIKeyVMFLSBMAEHNUNA-UHFFFAOYSA-N
MW177.23 g/mol
LogP-0.58
Rot. Bonds4

About 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid

2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid (PubChem CID 118362433) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid
PubChem CID118362433
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Name2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid
SMILESCC(SCN=C(N)N)C(=O)O
InChIInChI=1S/C5H11N3O2S/c1-3(4(9)10)11-2-8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8)
InChIKeyVMFLSBMAEHNUNA-UHFFFAOYSA-N
XLogP-0.58
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-0.58
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'}

Analyze 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid (CID 118362433) is 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid is CC(SCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid?
The InChIKey is VMFLSBMAEHNUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-3(4(9)10)11-2-8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8).
What are the key properties of 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid?
2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid has a molecular weight of 177.23 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diaminomethylideneamino)methylsulfanyl]propanoic acid is sourced from PubChem (CID 118362433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).