2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole

C17H25N3S — CID 143561916

IUPAC2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
SMILESCCn1c(C(C)(C)C)nc2cc(SN3CCCC3)ccc21
InChIInChI=1S/C17H25N3S/c1-5-20-15-9-8-13(21-19-10-6-7-11-19)12-14(15)18-16(20)17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyOQYGRULLBYVQDA-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.46
Rot. Bonds3

About 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole

2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole (PubChem CID 143561916) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
PubChem CID143561916
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
SMILESCCn1c(C(C)(C)C)nc2cc(SN3CCCC3)ccc21
InChIInChI=1S/C17H25N3S/c1-5-20-15-9-8-13(21-19-10-6-7-11-19)12-14(15)18-16(20)17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyOQYGRULLBYVQDA-UHFFFAOYSA-N
XLogP4.46
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
2-tert-butyl-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022253
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
CID 143562045
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021
1-[(2-tert-butyl-5-methylsulfanylbenzimidazol-1-yl)methyl]cyclopentan-1-ol
CID 143224299
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
2-tert-butyl-1-ethyl-N-methoxy-N-methylbenzimidazole-5-carboxamide;cyclohexane
CID 142973027
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfanylpyrrole-3-carbaldehyde
CID 143561930
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine;4-methyloxepane
CID 143204262
2-tert-butyl-N-(diethylsulfamoyl)-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022121

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole?
The IUPAC name of 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole (CID 143561916) is 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole.
What is the SMILES notation for 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole?
The canonical SMILES for 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole is CCn1c(C(C)(C)C)nc2cc(SN3CCCC3)ccc21.
What is the InChIKey of 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole?
The InChIKey is OQYGRULLBYVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-5-20-15-9-8-13(21-19-10-6-7-11-19)12-14(15)18-16(20)17(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole?
2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole has a molecular weight of 303.47 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole is sourced from PubChem (CID 143561916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).