5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

C14H18ClN3S — CID 115469962

IUPAC5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCC1)n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C14H18ClN3S/c1-10(9-17-6-2-3-7-17)18-13-8-11(15)4-5-12(13)16-14(18)19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,16,19)
InChIKeyDFCWNFKSNLSQSL-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.01
Rot. Bonds3

About 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 115469962) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID115469962
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCC1)n1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C14H18ClN3S/c1-10(9-17-6-2-3-7-17)18-13-8-11(15)4-5-12(13)16-14(18)19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,16,19)
InChIKeyDFCWNFKSNLSQSL-UHFFFAOYSA-N
XLogP4.01
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.01
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

4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62531515
7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836339
5-chloro-3-[1-(2-chlorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469979
1-(1-piperidin-1-ylpropan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296184
5-chloro-3-[1-(furan-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115469957
3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 61237983
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
5-chloro-3-(2-methylbutyl)-1H-benzimidazole-2-thione
CID 115470074
6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 66080114
5-chloro-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazol-2-amine
CID 61474789
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 115469962) is 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(CN1CCCC1)n1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is DFCWNFKSNLSQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-10(9-17-6-2-3-7-17)18-13-8-11(15)4-5-12(13)16-14(18)19/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,16,19).
What are the key properties of 5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 295.84 g/mol, XLogP of 4.01, 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-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).