2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol

C13H19N3O2S — CID 64821084

IUPAC2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
SMILESCCOc1ccc2nc(SCC(C)(N)CO)[nH]c2c1
InChIInChI=1S/C13H19N3O2S/c1-3-18-9-4-5-10-11(6-9)16-12(15-10)19-8-13(2,14)7-17/h4-6,17H,3,7-8,14H2,1-2H3,(H,15,16)
InChIKeyPLZQECVUVAPXIC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.76
Rot. Bonds6

About 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol

2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol (PubChem CID 64821084) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
PubChem CID64821084
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
SMILESCCOc1ccc2nc(SCC(C)(N)CO)[nH]c2c1
InChIInChI=1S/C13H19N3O2S/c1-3-18-9-4-5-10-11(6-9)16-12(15-10)19-8-13(2,14)7-17/h4-6,17H,3,7-8,14H2,1-2H3,(H,15,16)
InChIKeyPLZQECVUVAPXIC-UHFFFAOYSA-N
XLogP1.76
TPSA84.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.76
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-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 65000521
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
CID 64820862
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 114370005
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 64820422
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol (CID 64821084) is 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol is CCOc1ccc2nc(SCC(C)(N)CO)[nH]c2c1.
What is the InChIKey of 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
The InChIKey is PLZQECVUVAPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-18-9-4-5-10-11(6-9)16-12(15-10)19-8-13(2,14)7-17/h4-6,17H,3,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol?
2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol has a molecular weight of 281.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 64821084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).