4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione

C14H19N3S — CID 115551886

IUPAC4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCN3CCCC3)c12
InChIInChI=1S/C14H19N3S/c1-11-5-4-6-12-13(11)17(14(18)15-12)10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3,(H,15,18)
InChIKeyUOOHAIMSZRNKNI-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.10
Rot. Bonds3

About 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione

4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 115551886) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
PubChem CID115551886
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCN3CCCC3)c12
InChIInChI=1S/C14H19N3S/c1-11-5-4-6-12-13(11)17(14(18)15-12)10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3,(H,15,18)
InChIKeyUOOHAIMSZRNKNI-UHFFFAOYSA-N
XLogP3.10
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.10
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

Methyl-2-mercaptobenzimidazole
CID 3034478
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
(5S)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione
CID 3000236
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl-
CID 712373
4-Methyl-1,3-dihydrobenzimidazole-2-thione;ZINC
CID 57358321
1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
6,6'-methylenebis(1H-benzimidazole-2-thiol)
CID 802901
1,3-Dihydro-1-(1-methylethyl)-5-(trifluoromethyl)-2H-benzimidazole-2-thione
CID 2747503
Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 6-(cyclopropylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-
CID 3000349
Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-
CID 3000350
(+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione
CID 3000361
(S)-5,8-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione
CID 3000849

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione (CID 115551886) is 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(CCN3CCCC3)c12.
What is the InChIKey of 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is UOOHAIMSZRNKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-5-4-6-12-13(11)17(14(18)15-12)10-9-16-7-2-3-8-16/h4-6H,2-3,7-10H2,1H3,(H,15,18).
What are the key properties of 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione?
4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 261.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).