6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione

C14H13ClN2OS — CID 61480168

IUPAC6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(C(C)n2c(=S)[nH]c3cc(Cl)ccc32)o1
InChIInChI=1S/C14H13ClN2OS/c1-8-3-6-13(18-8)9(2)17-12-5-4-10(15)7-11(12)16-14(17)19/h3-7,9H,1-2H3,(H,16,19)
InChIKeyZTFNXZJLCDCDMB-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.86
Rot. Bonds2

About 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione

6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 61480168) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID61480168
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc(C(C)n2c(=S)[nH]c3cc(Cl)ccc32)o1
InChIInChI=1S/C14H13ClN2OS/c1-8-3-6-13(18-8)9(2)17-12-5-4-10(15)7-11(12)16-14(17)19/h3-7,9H,1-2H3,(H,16,19)
InChIKeyZTFNXZJLCDCDMB-UHFFFAOYSA-N
XLogP4.86
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.86
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 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 61480168) is 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione is Cc1ccc(C(C)n2c(=S)[nH]c3cc(Cl)ccc32)o1.
What is the InChIKey of 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is ZTFNXZJLCDCDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-8-3-6-13(18-8)9(2)17-12-5-4-10(15)7-11(12)16-14(17)19/h3-7,9H,1-2H3,(H,16,19).
What are the key properties of 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione?
6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 292.79 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 61480168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).