3-(aminocarbamothioylsulfanyl)propanoic acid

C4H8N2O2S2 — CID 12885383

IUPAC3-(aminocarbamothioylsulfanyl)propanoic acid
SMILESNNC(=S)SCCC(=O)O
InChIInChI=1S/C4H8N2O2S2/c5-6-4(9)10-2-1-3(7)8/h1-2,5H2,(H,6,9)(H,7,8)
InChIKeyFPQJXBJFTMPVQL-UHFFFAOYSA-N
MW180.25 g/mol
LogP-0.06
Rot. Bonds3

About 3-(aminocarbamothioylsulfanyl)propanoic acid

3-(aminocarbamothioylsulfanyl)propanoic acid (PubChem CID 12885383) has the molecular formula C4H8N2O2S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(aminocarbamothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(aminocarbamothioylsulfanyl)propanoic acid
PubChem CID12885383
Molecular FormulaC4H8N2O2S2
Molecular Weight180.25 g/mol
Exact Mass180.00
IUPAC Name3-(aminocarbamothioylsulfanyl)propanoic acid
SMILESNNC(=S)SCCC(=O)O
InChIInChI=1S/C4H8N2O2S2/c5-6-4(9)10-2-1-3(7)8/h1-2,5H2,(H,6,9)(H,7,8)
InChIKeyFPQJXBJFTMPVQL-UHFFFAOYSA-N
XLogP-0.06
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-carbamimidoylsulfanylpropanoic acid;thiourea
CID 175930492
sodium 2-(aminocarbamothioylsulfanyl)acetate
CID 55281693
3-(aminodisulfanyl)propanoic acid
CID 175169400
2-(2-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
CID 59294185
4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
CID 10492221
3-[[amino(hydrazinyl)methylidene]amino]propanoic acid
CID 10558754
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
bis(butanedioic acid);hydroxylamine
CID 174855273
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
10-hydrazinyl-10-oxodecanoic acid
CID 175271493
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480

Frequently Asked Questions

What is the IUPAC name of 3-(aminocarbamothioylsulfanyl)propanoic acid?
The IUPAC name of 3-(aminocarbamothioylsulfanyl)propanoic acid (CID 12885383) is 3-(aminocarbamothioylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(aminocarbamothioylsulfanyl)propanoic acid?
The canonical SMILES for 3-(aminocarbamothioylsulfanyl)propanoic acid is NNC(=S)SCCC(=O)O.
What is the InChIKey of 3-(aminocarbamothioylsulfanyl)propanoic acid?
The InChIKey is FPQJXBJFTMPVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S2/c5-6-4(9)10-2-1-3(7)8/h1-2,5H2,(H,6,9)(H,7,8).
What are the key properties of 3-(aminocarbamothioylsulfanyl)propanoic acid?
3-(aminocarbamothioylsulfanyl)propanoic acid has a molecular weight of 180.25 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminocarbamothioylsulfanyl)propanoic acid is sourced from PubChem (CID 12885383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).