5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one

C14H21N3O2S — CID 103910876

IUPAC5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCSCC(C)(O)CNC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2S/c1-9(15-7-14(2,19)8-20-3)10-4-5-11-12(6-10)17-13(18)16-11/h4-6,9,15,19H,7-8H2,1-3H3,(H2,16,17,18)
InChIKeyNKVNWVSRKMMYGO-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.62
Rot. Bonds6

About 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103910876) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103910876
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCSCC(C)(O)CNC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2S/c1-9(15-7-14(2,19)8-20-3)10-4-5-11-12(6-10)17-13(18)16-11/h4-6,9,15,19H,7-8H2,1-3H3,(H2,16,17,18)
InChIKeyNKVNWVSRKMMYGO-UHFFFAOYSA-N
XLogP1.62
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one (CID 103910876) is 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one is CSCC(C)(O)CNC(C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is NKVNWVSRKMMYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(15-7-14(2,19)8-20-3)10-4-5-11-12(6-10)17-13(18)16-11/h4-6,9,15,19H,7-8H2,1-3H3,(H2,16,17,18).
What are the key properties of 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 295.41 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103910876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).