5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

C15H23N3OS — CID 115898545

IUPAC5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCSCCC(C)NC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H23N3OS/c1-4-20-8-7-10(2)16-11(3)12-5-6-13-14(9-12)18-15(19)17-13/h5-6,9-11,16H,4,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyXLEMSCWGLHWWMI-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.04
Rot. Bonds7

About 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one

5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 115898545) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID115898545
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCCSCCC(C)NC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H23N3OS/c1-4-20-8-7-10(2)16-11(3)12-5-6-13-14(9-12)18-15(19)17-13/h5-6,9-11,16H,4,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyXLEMSCWGLHWWMI-UHFFFAOYSA-N
XLogP3.04
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325
5-[1-(4-methylpentan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43371810
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
4-ethylsulfanyl-N-[1-(3-fluoro-4-methylphenyl)ethyl]butan-2-amine
CID 113262399
5-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61473489
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylsulfanylbutan-2-amine
CID 115725556
5-[1-(1-thiophen-3-ylethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62090338
5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103910694
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-ethylsulfanylbutan-2-amine
CID 115725535
3-methyl-2-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanamide
CID 106344304
5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 60888561
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 115898545) is 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is CCSCCC(C)NC(C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XLEMSCWGLHWWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-4-20-8-7-10(2)16-11(3)12-5-6-13-14(9-12)18-15(19)17-13/h5-6,9-11,16H,4,7-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 293.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-ethylsulfanylbutan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 115898545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).