4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol

C15H23N3O2S — CID 64820862

IUPAC4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
SMILESCCOc1ccc2nc(SCCC(C)(CO)NC)[nH]c2c1
InChIInChI=1S/C15H23N3O2S/c1-4-20-11-5-6-12-13(9-11)18-14(17-12)21-8-7-15(2,10-19)16-3/h5-6,9,16,19H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyLAGBNGGWHTULGR-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.41
Rot. Bonds8

About 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol

4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol (PubChem CID 64820862) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
PubChem CID64820862
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
SMILESCCOc1ccc2nc(SCCC(C)(CO)NC)[nH]c2c1
InChIInChI=1S/C15H23N3O2S/c1-4-20-11-5-6-12-13(9-11)18-14(17-12)21-8-7-15(2,10-19)16-3/h5-6,9,16,19H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyLAGBNGGWHTULGR-UHFFFAOYSA-N
XLogP2.41
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)propan-1-ol
CID 64821309
2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 64821084
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
CID 64621940
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 61385799
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 64820422
6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylhexan-2-amine
CID 64619413

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
The IUPAC name of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol (CID 64820862) is 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol.
What is the SMILES notation for 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
The canonical SMILES for 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol is CCOc1ccc2nc(SCCC(C)(CO)NC)[nH]c2c1.
What is the InChIKey of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
The InChIKey is LAGBNGGWHTULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-20-11-5-6-12-13(9-11)18-14(17-12)21-8-7-15(2,10-19)16-3/h5-6,9,16,19H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol has a molecular weight of 309.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol is sourced from PubChem (CID 64820862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).