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

C5H5N2S+ — CID 151166755

IUPAC3-methyl-1,3-thiazol-3-ium-2-carbonitrile
SMILESC[n+]1ccsc1C#N
InChIInChI=1S/C5H5N2S/c1-7-2-3-8-5(7)4-6/h2-3H,1H3/q+1
InChIKeyNBKMUZOBSVVBTA-UHFFFAOYSA-N
MW125.18 g/mol
LogP0.44
Rot. Bonds

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

3-methyl-1,3-thiazol-3-ium-2-carbonitrile (PubChem CID 151166755) has the molecular formula C5H5N2S+ and a molecular weight of 125.18 g/mol. Its IUPAC name is 3-methyl-1,3-thiazol-3-ium-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-1,3-thiazol-3-ium-2-carbonitrile
PubChem CID151166755
Molecular FormulaC5H5N2S+
Molecular Weight125.18 g/mol
Exact Mass125.02
IUPAC Name3-methyl-1,3-thiazol-3-ium-2-carbonitrile
SMILESC[n+]1ccsc1C#N
InChIInChI=1S/C5H5N2S/c1-7-2-3-8-5(7)4-6/h2-3H,1H3/q+1
InChIKeyNBKMUZOBSVVBTA-UHFFFAOYSA-N
XLogP0.44
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.18
LogP ≤ 50.44
H-Bond Donors ≤ 50
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-carbonitrile?
The IUPAC name of 3-methyl-1,3-thiazol-3-ium-2-carbonitrile (CID 151166755) is 3-methyl-1,3-thiazol-3-ium-2-carbonitrile.
What is the SMILES notation for 3-methyl-1,3-thiazol-3-ium-2-carbonitrile?
The canonical SMILES for 3-methyl-1,3-thiazol-3-ium-2-carbonitrile is C[n+]1ccsc1C#N.
What is the InChIKey of 3-methyl-1,3-thiazol-3-ium-2-carbonitrile?
The InChIKey is NBKMUZOBSVVBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N2S/c1-7-2-3-8-5(7)4-6/h2-3H,1H3/q+1.
What are the key properties of 3-methyl-1,3-thiazol-3-ium-2-carbonitrile?
3-methyl-1,3-thiazol-3-ium-2-carbonitrile has a molecular weight of 125.18 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 151166755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).