3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione

C9H9ClN2S2 — CID 15671179

IUPAC3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCc1ccc(Cl)s1
InChIInChI=1S/C9H9ClN2S2/c10-8-2-1-7(14-8)3-5-12-6-4-11-9(12)13/h1-2,4,6H,3,5H2,(H,11,13)
InChIKeyYHVRHAOMISMJLF-UHFFFAOYSA-N
MW244.77 g/mol
LogP3.50
Rot. Bonds3

About 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione

3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 15671179) has the molecular formula C9H9ClN2S2 and a molecular weight of 244.77 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione
PubChem CID15671179
Molecular FormulaC9H9ClN2S2
Molecular Weight244.77 g/mol
Exact Mass243.99
IUPAC Name3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCc1ccc(Cl)s1
InChIInChI=1S/C9H9ClN2S2/c10-8-2-1-7(14-8)3-5-12-6-4-11-9(12)13/h1-2,4,6H,3,5H2,(H,11,13)
InChIKeyYHVRHAOMISMJLF-UHFFFAOYSA-N
XLogP3.50
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 53.50
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-amino-4-[2-(5-chlorothiophen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106040067
4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 106033962
6-bromo-3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034767
2-(5-chlorothiophen-2-yl)ethanethiol
CID 55275169
8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 106040636
2-(5-chlorothiophen-2-yl)ethanesulfinamide
CID 143307384
4-(5-chlorothiophen-2-yl)butane-1,2-diol
CID 83934930
1-[1-[(5-chlorothiophen-2-yl)methyl]pyrrol-2-yl]ethanamine
CID 79102325
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 106045933
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
5-(5-chlorothiophen-2-yl)pentan-2-one
CID 64522683

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione (CID 15671179) is 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione is S=c1[nH]ccn1CCc1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is YHVRHAOMISMJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2S2/c10-8-2-1-7(14-8)3-5-12-6-4-11-9(12)13/h1-2,4,6H,3,5H2,(H,11,13).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione?
3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 244.77 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 15671179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).