2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine

C11H17N3OS — CID 123909536

IUPAC2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine
SMILESCS(C)(O)c1nc2ccc(CCN)cc2[nH]1
InChIInChI=1S/C11H17N3OS/c1-16(2,15)11-13-9-4-3-8(5-6-12)7-10(9)14-11/h3-4,7,15H,5-6,12H2,1-2H3,(H,13,14)
InChIKeyAPDJVVNHNRAJJO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.96
Rot. Bonds3

About 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine

2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine (PubChem CID 123909536) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine
PubChem CID123909536
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine
SMILESCS(C)(O)c1nc2ccc(CCN)cc2[nH]1
InChIInChI=1S/C11H17N3OS/c1-16(2,15)11-13-9-4-3-8(5-6-12)7-10(9)14-11/h3-4,7,15H,5-6,12H2,1-2H3,(H,13,14)
InChIKeyAPDJVVNHNRAJJO-UHFFFAOYSA-N
XLogP1.96
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-pyridin-2-yl-3H-benzimidazol-5-yl)ethanamine
CID 82292186
2-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]ethanamine
CID 82305556
2-[2-(3,4-dimethylphenyl)-3H-benzimidazol-5-yl]ethanamine
CID 82304182
2-(2-pyridin-3-yl-3H-benzimidazol-5-yl)ethanamine
CID 82292187
3-N-methyl-3-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]butane-1,3-diamine
CID 117040485
2-[3-(2-aminoethyl)phenyl]-3H-benzimidazol-5-ol
CID 81431977
3-amino-N-methyl-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 115153098
2-(2-propan-2-yl-3H-benzimidazol-5-yl)ethanol
CID 82491889
6-(2-bromoethyl)-2-methyl-1H-benzimidazole;ethane
CID 90818369
3-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]propan-1-amine
CID 82305555
(2-butyl-3H-benzimidazol-5-yl)methanamine
CID 79004472
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
CID 175304465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine?
The IUPAC name of 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine (CID 123909536) is 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine is CS(C)(O)c1nc2ccc(CCN)cc2[nH]1.
What is the InChIKey of 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine?
The InChIKey is APDJVVNHNRAJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-16(2,15)11-13-9-4-3-8(5-6-12)7-10(9)14-11/h3-4,7,15H,5-6,12H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine?
2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine has a molecular weight of 239.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(dimethyl)-λ4-sulfanyl]-3H-benzimidazol-5-yl]ethanamine is sourced from PubChem (CID 123909536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).