4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine

C13H19N3S — CID 64621689

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
SMILESCCNC(C)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3S/c1-3-14-10(2)8-9-17-13-15-11-6-4-5-7-12(11)16-13/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyITNYOTXSAAUBEO-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.04
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine

4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine (PubChem CID 64621689) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
PubChem CID64621689
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
SMILESCCNC(C)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3S/c1-3-14-10(2)8-9-17-13-15-11-6-4-5-7-12(11)16-13/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyITNYOTXSAAUBEO-UHFFFAOYSA-N
XLogP3.04
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
CID 63053189
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 62585057
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64703066
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine (CID 64621689) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine is CCNC(C)CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine?
The InChIKey is ITNYOTXSAAUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-3-14-10(2)8-9-17-13-15-11-6-4-5-7-12(11)16-13/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine?
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine has a molecular weight of 249.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine is sourced from PubChem (CID 64621689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).