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

C9H14N2S2 — CID 80612743

IUPAC3-(thian-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1CCCCS1
InChIInChI=1S/C9H14N2S2/c12-9-10-4-5-11(9)7-8-3-1-2-6-13-8/h4-5,8H,1-3,6-7H2,(H,10,12)
InChIKeyZWCNGUHSBFKOMC-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.83
Rot. Bonds2

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

3-(thian-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 80612743) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 3-(thian-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(thian-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID80612743
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name3-(thian-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CC1CCCCS1
InChIInChI=1S/C9H14N2S2/c12-9-10-4-5-11(9)7-8-3-1-2-6-13-8/h4-5,8H,1-3,6-7H2,(H,10,12)
InChIKeyZWCNGUHSBFKOMC-UHFFFAOYSA-N
XLogP2.83
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(thian-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(thian-2-ylmethyl)-1H-imidazole-2-thione (CID 80612743) is 3-(thian-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(thian-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(thian-2-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1CC1CCCCS1.
What is the InChIKey of 3-(thian-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is ZWCNGUHSBFKOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c12-9-10-4-5-11(9)7-8-3-1-2-6-13-8/h4-5,8H,1-3,6-7H2,(H,10,12).
What are the key properties of 3-(thian-2-ylmethyl)-1H-imidazole-2-thione?
3-(thian-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 214.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 80612743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).