5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione

C14H13ClN2OS — CID 115469957

IUPAC5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccco1)n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2OS/c1-9(7-11-3-2-6-18-11)17-13-8-10(15)4-5-12(13)16-14(17)19/h2-6,8-9H,7H2,1H3,(H,16,19)
InChIKeyKABVCSHJAZXWNP-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.75
Rot. Bonds3

About 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione

5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 115469957) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
PubChem CID115469957
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
SMILESCC(Cc1ccco1)n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2OS/c1-9(7-11-3-2-6-18-11)17-13-8-10(15)4-5-12(13)16-14(17)19/h2-6,8-9H,7H2,1H3,(H,16,19)
InChIKeyKABVCSHJAZXWNP-UHFFFAOYSA-N
XLogP4.75
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.75
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

5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 115469800
5,7-difluoro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115508228
3-[1-(furan-2-yl)propan-2-yl]-4-methyl-1H-benzimidazole-2-thione
CID 115551754
3-[1-(furan-2-yl)propan-2-yl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138432
5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 115469962
5-chloro-3-[1-(2-chlorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469979
5-chloro-2-(chloromethyl)-1-[1-(furan-2-yl)propan-2-yl]benzimidazole
CID 61472347
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
CID 706179
4-[1-(furan-2-yl)propan-2-yl]-1H-1,2,4-triazole-5-thione
CID 61472377
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione (CID 115469957) is 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione is CC(Cc1ccco1)n1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is KABVCSHJAZXWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-9(7-11-3-2-6-18-11)17-13-8-10(15)4-5-12(13)16-14(17)19/h2-6,8-9H,7H2,1H3,(H,16,19).
What are the key properties of 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione?
5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 292.79 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115469957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).