2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine

C14H15N3OS — CID 43513854

IUPAC2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(CCSCc3ccco3)[nH]c2c1
InChIInChI=1S/C14H15N3OS/c15-10-3-4-12-13(8-10)17-14(16-12)5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9,15H2,(H,16,17)
InChIKeyBUHFWVUYFWUCJY-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.21
Rot. Bonds5

About 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine

2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine (PubChem CID 43513854) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine
PubChem CID43513854
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(CCSCc3ccco3)[nH]c2c1
InChIInChI=1S/C14H15N3OS/c15-10-3-4-12-13(8-10)17-14(16-12)5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9,15H2,(H,16,17)
InChIKeyBUHFWVUYFWUCJY-UHFFFAOYSA-N
XLogP3.21
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine (CID 43513854) is 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(CCSCc3ccco3)[nH]c2c1.
What is the InChIKey of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine?
The InChIKey is BUHFWVUYFWUCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c15-10-3-4-12-13(8-10)17-14(16-12)5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9,15H2,(H,16,17).
What are the key properties of 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine?
2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine has a molecular weight of 273.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-ylmethylsulfanyl)ethyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 43513854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).