3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione

C15H21N3OS — CID 105419283

IUPAC3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CC3(N(C)C)CCC3)c2c1
InChIInChI=1S/C15H21N3OS/c1-17(2)15(7-4-8-15)10-18-13-9-11(19-3)5-6-12(13)16-14(18)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,20)
InChIKeyMNRZVIAMLADIBI-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.19
Rot. Bonds4

About 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione

3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 105419283) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
PubChem CID105419283
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CC3(N(C)C)CCC3)c2c1
InChIInChI=1S/C15H21N3OS/c1-17(2)15(7-4-8-15)10-18-13-9-11(19-3)5-6-12(13)16-14(18)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,20)
InChIKeyMNRZVIAMLADIBI-UHFFFAOYSA-N
XLogP3.19
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 83112378
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 105419282
5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 113463947
5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873431
5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689043
N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
CID 106338210
4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382466
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione (CID 105419283) is 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(CC3(N(C)C)CCC3)c2c1.
What is the InChIKey of 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is MNRZVIAMLADIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-17(2)15(7-4-8-15)10-18-13-9-11(19-3)5-6-12(13)16-14(18)20/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,20).
What are the key properties of 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 291.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 105419283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).