3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione

C15H22N2OS — CID 104828957

IUPAC3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione
SMILESCCOc1cccc2c1[nH]c(=S)n2C(C)C(C)(C)C
InChIInChI=1S/C15H22N2OS/c1-6-18-12-9-7-8-11-13(12)16-14(19)17(11)10(2)15(3,4)5/h7-10H,6H2,1-5H3,(H,16,19)
InChIKeyJPBWXGLWUHEDIG-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.70
Rot. Bonds3

About 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione

3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione (PubChem CID 104828957) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione
PubChem CID104828957
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione
SMILESCCOc1cccc2c1[nH]c(=S)n2C(C)C(C)(C)C
InChIInChI=1S/C15H22N2OS/c1-6-18-12-9-7-8-11-13(12)16-14(19)17(11)10(2)15(3,4)5/h7-10H,6H2,1-5H3,(H,16,19)
InChIKeyJPBWXGLWUHEDIG-UHFFFAOYSA-N
XLogP4.70
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.70
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

7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
CID 113393003
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
CID 103462820
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
7-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 106389024
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113465801

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione (CID 104828957) is 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione is CCOc1cccc2c1[nH]c(=S)n2C(C)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione?
The InChIKey is JPBWXGLWUHEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-6-18-12-9-7-8-11-13(12)16-14(19)17(11)10(2)15(3,4)5/h7-10H,6H2,1-5H3,(H,16,19).
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione?
3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione has a molecular weight of 278.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 104828957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).