bis(3-aminopropane-1-thiol);hydrate

C6H20N2OS2 — CID 18625286

IUPACbis(3-aminopropane-1-thiol);hydrate
SMILESNCCCS.NCCCS.O
InChIInChI=1S/2C3H9NS.H2O/c2*4-2-1-3-5;/h2*5H,1-4H2;1H2
InChIKeySRJQBPPQMGLLLW-UHFFFAOYSA-N
MW200.37 g/mol
LogP-0.29
Rot. Bonds4

About bis(3-aminopropane-1-thiol);hydrate

bis(3-aminopropane-1-thiol);hydrate (PubChem CID 18625286) has the molecular formula C6H20N2OS2 and a molecular weight of 200.37 g/mol. Its IUPAC name is bis(3-aminopropane-1-thiol);hydrate.

Molecular Properties

Compound Namebis(3-aminopropane-1-thiol);hydrate
PubChem CID18625286
Molecular FormulaC6H20N2OS2
Molecular Weight200.37 g/mol
Exact Mass200.10
IUPAC Namebis(3-aminopropane-1-thiol);hydrate
SMILESNCCCS.NCCCS.O
InChIInChI=1S/2C3H9NS.H2O/c2*4-2-1-3-5;/h2*5H,1-4H2;1H2
InChIKeySRJQBPPQMGLLLW-UHFFFAOYSA-N
XLogP-0.29
TPSA83.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-aminohexane-1-thiol
CID 12841471
33-aminotritriacontane-1-thiol
CID 87682293
6-aminohexane-1-thiol;hydrochloride
CID 22274759
bis(2-aminoethanethiol);nickel(2+)
CID 19773887
5-(3-aminopropylamino)pentane-1-thiol
CID 71726582
3-[3-aminopropyl(methyl)amino]propane-1-thiol
CID 88890583
3-[2-(2-aminoethyl)hydrazinyl]propane-1-thiol
CID 170405976
icosane-1,20-diamine;nonadecane-1,19-diamine
CID 155315822
iron(3+);propane-1,3-diamine
CID 18953212
azane;butane-1,4-diamine
CID 87378889
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225
octatriacontane-1,38-diamine
CID 54235792

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropane-1-thiol);hydrate?
The IUPAC name of bis(3-aminopropane-1-thiol);hydrate (CID 18625286) is bis(3-aminopropane-1-thiol);hydrate.
What is the SMILES notation for bis(3-aminopropane-1-thiol);hydrate?
The canonical SMILES for bis(3-aminopropane-1-thiol);hydrate is NCCCS.NCCCS.O.
What is the InChIKey of bis(3-aminopropane-1-thiol);hydrate?
The InChIKey is SRJQBPPQMGLLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9NS.H2O/c2*4-2-1-3-5;/h2*5H,1-4H2;1H2.
What are the key properties of bis(3-aminopropane-1-thiol);hydrate?
bis(3-aminopropane-1-thiol);hydrate has a molecular weight of 200.37 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropane-1-thiol);hydrate is sourced from PubChem (CID 18625286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).