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

C8H7ClN2S2 — CID 100932082

IUPAC3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1sccc1Cl
InChIInChI=1S/C8H7ClN2S2/c9-6-1-4-13-7(6)5-11-3-2-10-8(11)12/h1-4H,5H2,(H,10,12)
InChIKeyBJYALIBEYWZSLE-UHFFFAOYSA-N
MW230.75 g/mol
LogP3.31
Rot. Bonds2

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

3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione (PubChem CID 100932082) has the molecular formula C8H7ClN2S2 and a molecular weight of 230.75 g/mol. Its IUPAC name is 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione
PubChem CID100932082
Molecular FormulaC8H7ClN2S2
Molecular Weight230.75 g/mol
Exact Mass229.97
IUPAC Name3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1sccc1Cl
InChIInChI=1S/C8H7ClN2S2/c9-6-1-4-13-7(6)5-11-3-2-10-8(11)12/h1-4H,5H2,(H,10,12)
InChIKeyBJYALIBEYWZSLE-UHFFFAOYSA-N
XLogP3.31
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.75
LogP ≤ 53.31
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-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione (CID 100932082) is 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1sccc1Cl.
What is the InChIKey of 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is BJYALIBEYWZSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S2/c9-6-1-4-13-7(6)5-11-3-2-10-8(11)12/h1-4H,5H2,(H,10,12).
What are the key properties of 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione?
3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 230.75 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorothiophen-2-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 100932082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).