4,5-dihydro-1,3-thiazol-3-ium-2-amine

C3H7N2S+ — CID 3958041

IUPAC4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESNC1=[NH+]CCS1
InChIInChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)/p+1
InChIKeyREGFWZVTTFGQOJ-UHFFFAOYSA-O
MW103.17 g/mol
LogP-1.87
Rot. Bonds

About 4,5-dihydro-1,3-thiazol-3-ium-2-amine

4,5-dihydro-1,3-thiazol-3-ium-2-amine (PubChem CID 3958041) has the molecular formula C3H7N2S+ and a molecular weight of 103.17 g/mol. Its IUPAC name is 4,5-dihydro-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name4,5-dihydro-1,3-thiazol-3-ium-2-amine
PubChem CID3958041
Molecular FormulaC3H7N2S+
Molecular Weight103.17 g/mol
Exact Mass103.03
IUPAC Name4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESNC1=[NH+]CCS1
InChIInChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)/p+1
InChIKeyREGFWZVTTFGQOJ-UHFFFAOYSA-O
XLogP-1.87
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.17
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 4,5-dihydro-1,3-thiazol-3-ium-2-amine (CID 3958041) is 4,5-dihydro-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 4,5-dihydro-1,3-thiazol-3-ium-2-amine is NC1=[NH+]CCS1.
What is the InChIKey of 4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The InChIKey is REGFWZVTTFGQOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)/p+1.
What are the key properties of 4,5-dihydro-1,3-thiazol-3-ium-2-amine?
4,5-dihydro-1,3-thiazol-3-ium-2-amine has a molecular weight of 103.17 g/mol, XLogP of -1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 3958041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).