3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate

C6H11N3O2S — CID 7016148

IUPAC3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate
SMILESO=C([O-])CC[NH+]1CNC(=S)NC1
InChIInChI=1S/C6H11N3O2S/c10-5(11)1-2-9-3-7-6(12)8-4-9/h1-4H2,(H,10,11)(H2,7,8,12)
InChIKeyOHELLDVEWGGEHW-UHFFFAOYSA-N
MW189.24 g/mol
LogP-3.60
Rot. Bonds3

About 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate

3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate (PubChem CID 7016148) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate
PubChem CID7016148
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate
SMILESO=C([O-])CC[NH+]1CNC(=S)NC1
InChIInChI=1S/C6H11N3O2S/c10-5(11)1-2-9-3-7-6(12)8-4-9/h1-4H2,(H,10,11)(H2,7,8,12)
InChIKeyOHELLDVEWGGEHW-UHFFFAOYSA-N
XLogP-3.60
TPSA68.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-3.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propanoate
CID 7059197
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3-(4-carbamoylpiperazin-1-ium-1-yl)propanoate
CID 7023645
3-(4-propylpiperazin-1-ium-1-yl)propanoate
CID 29040460
2-(3,5-dimethyl-4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate
CID 27370881
bis(butanedioate);osmium(4+)
CID 159559487
decanedioate dichloride
CID 21256251
copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
magnesium hexanedioate
CID 24074
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disodium;butanedioate;methanol
CID 160588999

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate?
The IUPAC name of 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate (CID 7016148) is 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate.
What is the SMILES notation for 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate?
The canonical SMILES for 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate is O=C([O-])CC[NH+]1CNC(=S)NC1.
What is the InChIKey of 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate?
The InChIKey is OHELLDVEWGGEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c10-5(11)1-2-9-3-7-6(12)8-4-9/h1-4H2,(H,10,11)(H2,7,8,12).
What are the key properties of 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate?
3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate has a molecular weight of 189.24 g/mol, XLogP of -3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)propanoate is sourced from PubChem (CID 7016148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).