2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine

C18H26N5S+ — CID 143204170

IUPAC2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
SMILESCCn1c(C(C)(C)C)nc2cc(N(C)Sn3cc[n+](C)c3)ccc21
InChIInChI=1S/C18H26N5S/c1-7-23-16-9-8-14(12-15(16)19-17(23)18(2,3)4)21(6)24-22-11-10-20(5)13-22/h8-13H,7H2,1-6H3/q+1
InChIKeyFSCRTZICDSEZQN-UHFFFAOYSA-N
MW344.51 g/mol
LogP3.53
Rot. Bonds4

About 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine

2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine (PubChem CID 143204170) has the molecular formula C18H26N5S+ and a molecular weight of 344.51 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
PubChem CID143204170
Molecular FormulaC18H26N5S+
Molecular Weight344.51 g/mol
Exact Mass344.19
IUPAC Name2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
SMILESCCn1c(C(C)(C)C)nc2cc(N(C)Sn3cc[n+](C)c3)ccc21
InChIInChI=1S/C18H26N5S/c1-7-23-16-9-8-14(12-15(16)19-17(23)18(2,3)4)21(6)24-22-11-10-20(5)13-22/h8-13H,7H2,1-6H3/q+1
InChIKeyFSCRTZICDSEZQN-UHFFFAOYSA-N
XLogP3.53
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanyl-1-(oxepan-4-ylmethyl)benzimidazol-5-amine
CID 143204105
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
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
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
2-tert-butyl-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022253
2-tert-butyl-1-ethyl-N-methoxy-N-methylbenzimidazole-5-carboxamide;cyclohexane
CID 142973027
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982
2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
CID 143203967
2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
CID 143561916
2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204197

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine (CID 143204170) is 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine is CCn1c(C(C)(C)C)nc2cc(N(C)Sn3cc[n+](C)c3)ccc21.
What is the InChIKey of 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine?
The InChIKey is FSCRTZICDSEZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N5S/c1-7-23-16-9-8-14(12-15(16)19-17(23)18(2,3)4)21(6)24-22-11-10-20(5)13-22/h8-13H,7H2,1-6H3/q+1.
What are the key properties of 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine?
2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine has a molecular weight of 344.51 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine is sourced from PubChem (CID 143204170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).