2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine

C22H27N5S2 — CID 101341213

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine
SMILESCC(SCCNCCSC(C)c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H27N5S2/c1-15(21-24-17-7-3-4-8-18(17)25-21)28-13-11-23-12-14-29-16(2)22-26-19-9-5-6-10-20(19)27-22/h3-10,15-16,23H,11-14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVPSGLVXVPPTFQG-UHFFFAOYSA-N
MW425.63 g/mol
LogP5.32
Rot. Bonds10

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine (PubChem CID 101341213) has the molecular formula C22H27N5S2 and a molecular weight of 425.63 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine
PubChem CID101341213
Molecular FormulaC22H27N5S2
Molecular Weight425.63 g/mol
Exact Mass425.17
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine
SMILESCC(SCCNCCSC(C)c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H27N5S2/c1-15(21-24-17-7-3-4-8-18(17)25-21)28-13-11-23-12-14-29-16(2)22-26-19-9-5-6-10-20(19)27-22/h3-10,15-16,23H,11-14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyVPSGLVXVPPTFQG-UHFFFAOYSA-N
XLogP5.32
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.63
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine (CID 101341213) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine is CC(SCCNCCSC(C)c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine?
The InChIKey is VPSGLVXVPPTFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S2/c1-15(21-24-17-7-3-4-8-18(17)25-21)28-13-11-23-12-14-29-16(2)22-26-19-9-5-6-10-20(19)27-22/h3-10,15-16,23H,11-14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine has a molecular weight of 425.63 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethyl]ethanamine is sourced from PubChem (CID 101341213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).