3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione

C7H7N3S2 — CID 63831917

IUPAC3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1cscn1
InChIInChI=1S/C7H7N3S2/c11-7-8-1-2-10(7)3-6-4-12-5-9-6/h1-2,4-5H,3H2,(H,8,11)
InChIKeyXFYHFWUCYOYQPL-UHFFFAOYSA-N
MW197.29 g/mol
LogP2.05
Rot. Bonds2

About 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione

3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione (PubChem CID 63831917) has the molecular formula C7H7N3S2 and a molecular weight of 197.29 g/mol. Its IUPAC name is 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione
PubChem CID63831917
Molecular FormulaC7H7N3S2
Molecular Weight197.29 g/mol
Exact Mass197.01
IUPAC Name3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1cscn1
InChIInChI=1S/C7H7N3S2/c11-7-8-1-2-10(7)3-6-4-12-5-9-6/h1-2,4-5H,3H2,(H,8,11)
InChIKeyXFYHFWUCYOYQPL-UHFFFAOYSA-N
XLogP2.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione (CID 63831917) is 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1cscn1.
What is the InChIKey of 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is XFYHFWUCYOYQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S2/c11-7-8-1-2-10(7)3-6-4-12-5-9-6/h1-2,4-5H,3H2,(H,8,11).
What are the key properties of 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione?
3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 197.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-4-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 63831917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).