3-carbamimidoylsulfanylpropyl sulfite

C4H9N2O3S2- — CID 174735683

IUPAC3-carbamimidoylsulfanylpropyl sulfite
SMILES[H]/N=C(\N)SCCCOS(=O)[O-]
InChIInChI=1S/C4H10N2O3S2/c5-4(6)10-3-1-2-9-11(7)8/h1-3H2,(H3,5,6)(H,7,8)/p-1
InChIKeyGLAUDNZFJPFMHJ-UHFFFAOYSA-M
MW197.26 g/mol
LogP-0.19
Rot. Bonds5

About 3-carbamimidoylsulfanylpropyl sulfite

3-carbamimidoylsulfanylpropyl sulfite (PubChem CID 174735683) has the molecular formula C4H9N2O3S2- and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-carbamimidoylsulfanylpropyl sulfite.

Molecular Properties

Compound Name3-carbamimidoylsulfanylpropyl sulfite
PubChem CID174735683
Molecular FormulaC4H9N2O3S2-
Molecular Weight197.26 g/mol
Exact Mass197.01
IUPAC Name3-carbamimidoylsulfanylpropyl sulfite
SMILES[H]/N=C(\N)SCCCOS(=O)[O-]
InChIInChI=1S/C4H10N2O3S2/c5-4(6)10-3-1-2-9-11(7)8/h1-3H2,(H3,5,6)(H,7,8)/p-1
InChIKeyGLAUDNZFJPFMHJ-UHFFFAOYSA-M
XLogP-0.19
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbamimidoylsulfanylpropyl sulfite?
The IUPAC name of 3-carbamimidoylsulfanylpropyl sulfite (CID 174735683) is 3-carbamimidoylsulfanylpropyl sulfite.
What is the SMILES notation for 3-carbamimidoylsulfanylpropyl sulfite?
The canonical SMILES for 3-carbamimidoylsulfanylpropyl sulfite is [H]/N=C(\N)SCCCOS(=O)[O-].
What is the InChIKey of 3-carbamimidoylsulfanylpropyl sulfite?
The InChIKey is GLAUDNZFJPFMHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N2O3S2/c5-4(6)10-3-1-2-9-11(7)8/h1-3H2,(H3,5,6)(H,7,8)/p-1.
What are the key properties of 3-carbamimidoylsulfanylpropyl sulfite?
3-carbamimidoylsulfanylpropyl sulfite has a molecular weight of 197.26 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamimidoylsulfanylpropyl sulfite is sourced from PubChem (CID 174735683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).