3-methyl-1,3-thiazol-3-ium-2-amine

C4H7N2S+ — CID 1269974

IUPAC3-methyl-1,3-thiazol-3-ium-2-amine
SMILESC[n+]1ccsc1N
InChIInChI=1S/C4H6N2S/c1-6-2-3-7-4(6)5/h2-3,5H,1H3/p+1
InChIKeyYGUHKHFHVUKJQH-UHFFFAOYSA-O
MW115.18 g/mol
LogP0.15
Rot. Bonds

About 3-methyl-1,3-thiazol-3-ium-2-amine

3-methyl-1,3-thiazol-3-ium-2-amine (PubChem CID 1269974) has the molecular formula C4H7N2S+ and a molecular weight of 115.18 g/mol. Its IUPAC name is 3-methyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-methyl-1,3-thiazol-3-ium-2-amine
PubChem CID1269974
Molecular FormulaC4H7N2S+
Molecular Weight115.18 g/mol
Exact Mass115.03
IUPAC Name3-methyl-1,3-thiazol-3-ium-2-amine
SMILESC[n+]1ccsc1N
InChIInChI=1S/C4H6N2S/c1-6-2-3-7-4(6)5/h2-3,5H,1H3/p+1
InChIKeyYGUHKHFHVUKJQH-UHFFFAOYSA-O
XLogP0.15
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 3-methyl-1,3-thiazol-3-ium-2-amine (CID 1269974) is 3-methyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 3-methyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 3-methyl-1,3-thiazol-3-ium-2-amine is C[n+]1ccsc1N.
What is the InChIKey of 3-methyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is YGUHKHFHVUKJQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2S/c1-6-2-3-7-4(6)5/h2-3,5H,1H3/p+1.
What are the key properties of 3-methyl-1,3-thiazol-3-ium-2-amine?
3-methyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 115.18 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 1269974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).