5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one

C14H21N3O2S — CID 103910694

IUPAC5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCCSCCCO)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2S/c1-10(15-5-8-20-7-2-6-18)11-3-4-12-13(9-11)17-14(19)16-12/h3-4,9-10,15,18H,2,5-8H2,1H3,(H2,16,17,19)
InChIKeyWHEFLKFOBLNXIO-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.62
Rot. Bonds8

About 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 103910694) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID103910694
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCCSCCCO)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2S/c1-10(15-5-8-20-7-2-6-18)11-3-4-12-13(9-11)17-14(19)16-12/h3-4,9-10,15,18H,2,5-8H2,1H3,(H2,16,17,19)
InChIKeyWHEFLKFOBLNXIO-UHFFFAOYSA-N
XLogP1.62
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103911495
5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 60888561
4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol
CID 106309503
5-[1-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103910876
5-[1-[2-[cyclopropyl(methyl)amino]ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62977011
6-[1-(propylamino)ethyl]-1,4-dihydroquinoxaline-2,3-dione
CID 43495873
5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115898545
5-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283003
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-[1-(cyclopentylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43370774
5-[1-[(2-cyclopropyl-2-hydroxyethyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 55172165
5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (CID 103910694) is 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is CC(NCCSCCCO)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is WHEFLKFOBLNXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10(15-5-8-20-7-2-6-18)11-3-4-12-13(9-11)17-14(19)16-12/h3-4,9-10,15,18H,2,5-8H2,1H3,(H2,16,17,19).
What are the key properties of 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 295.41 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 103910694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).