2-amino-3-(1H-imidazol-5-yl)propanedithioic acid

C6H9N3S2 — CID 174454561

IUPAC2-amino-3-(1H-imidazol-5-yl)propanedithioic acid
SMILESNC(Cc1cnc[nH]1)C(=S)S
InChIInChI=1S/C6H9N3S2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyLPGLVEVXFMNGFD-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.54
Rot. Bonds3

About 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid

2-amino-3-(1H-imidazol-5-yl)propanedithioic acid (PubChem CID 174454561) has the molecular formula C6H9N3S2 and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanedithioic acid
PubChem CID174454561
Molecular FormulaC6H9N3S2
Molecular Weight187.29 g/mol
Exact Mass187.02
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanedithioic acid
SMILESNC(Cc1cnc[nH]1)C(=S)S
InChIInChI=1S/C6H9N3S2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyLPGLVEVXFMNGFD-UHFFFAOYSA-N
XLogP0.54
TPSA54.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 87277729
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-sulfanylpropanoic acid;hydrochloride
CID 174889711
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-1-(1H-imidazol-5-yl)-3-methylbut-3-en-2-amine
CID 126613398
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid (CID 174454561) is 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid is NC(Cc1cnc[nH]1)C(=S)S.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid?
The InChIKey is LPGLVEVXFMNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3S2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid?
2-amino-3-(1H-imidazol-5-yl)propanedithioic acid has a molecular weight of 187.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanedithioic acid is sourced from PubChem (CID 174454561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).