2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine

C15H16N4S — CID 62583732

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1cncc(CNCCSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H16N4S/c1-2-6-14-13(5-1)18-15(19-14)20-9-8-17-11-12-4-3-7-16-10-12/h1-7,10,17H,8-9,11H2,(H,18,19)
InChIKeyRBVICYXFTQSSIU-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.84
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine

2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 62583732) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID62583732
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1cncc(CNCCSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H16N4S/c1-2-6-14-13(5-1)18-15(19-14)20-9-8-17-11-12-4-3-7-16-10-12/h1-7,10,17H,8-9,11H2,(H,18,19)
InChIKeyRBVICYXFTQSSIU-UHFFFAOYSA-N
XLogP2.84
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
CID 110171506
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
N-(pyridin-3-ylmethyl)propan-1-amine;yttrium
CID 59057937
N-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 62582290
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
2-(benzotriazol-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 62563381

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine (CID 62583732) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine is c1cncc(CNCCSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is RBVICYXFTQSSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-6-14-13(5-1)18-15(19-14)20-9-8-17-11-12-4-3-7-16-10-12/h1-7,10,17H,8-9,11H2,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 284.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 62583732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).