3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione

C8H12N2S2 — CID 80585849

IUPAC3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1CCCS1
InChIInChI=1S/C8H12N2S2/c11-8-9-3-4-10(8)6-7-2-1-5-12-7/h3-4,7H,1-2,5-6H2,(H,9,11)
InChIKeyYQLHJMICHQQXGB-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.44
Rot. Bonds2

About 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione

3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 80585849) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID80585849
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1CCCS1
InChIInChI=1S/C8H12N2S2/c11-8-9-3-4-10(8)6-7-2-1-5-12-7/h3-4,7H,1-2,5-6H2,(H,9,11)
InChIKeyYQLHJMICHQQXGB-UHFFFAOYSA-N
XLogP2.44
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(thian-2-ylmethyl)-1H-imidazole-2-thione
CID 80612743
4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
CID 80586288
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585764
1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one
CID 80586096
1-(thiolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-4-ol
CID 80586158
N-propan-2-yl-1-(thiolan-2-ylmethyl)imidazol-2-amine
CID 106576786
N-propyl-1-(thiolan-2-ylmethyl)imidazol-2-amine
CID 106576814
1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 80587098
3-(2-aminoethyl)-1H-imidazole-2-thione
CID 144649302
2-sulfanylidene-3-(thiolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 80583965
N-(2-methoxyethyl)-1-(thiolan-2-ylmethyl)imidazol-2-amine
CID 106576813
7-fluoro-3-(thian-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80612911

Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione (CID 80585849) is 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1CC1CCCS1.
What is the InChIKey of 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is YQLHJMICHQQXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c11-8-9-3-4-10(8)6-7-2-1-5-12-7/h3-4,7H,1-2,5-6H2,(H,9,11).
What are the key properties of 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 200.33 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 80585849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).