1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine

C13H11ClIN3S — CID 106036111

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CCc1ccc(Cl)s1
InChIInChI=1S/C13H11ClIN3S/c14-12-4-2-9(19-12)5-6-18-11-3-1-8(15)7-10(11)17-13(18)16/h1-4,7H,5-6H2,(H2,16,17)
InChIKeyPHELUBFFCSUXAX-UHFFFAOYSA-N
MW403.68 g/mol
LogP4.18
Rot. Bonds3

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine

1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine (PubChem CID 106036111) has the molecular formula C13H11ClIN3S and a molecular weight of 403.68 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine
PubChem CID106036111
Molecular FormulaC13H11ClIN3S
Molecular Weight403.68 g/mol
Exact Mass402.94
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CCc1ccc(Cl)s1
InChIInChI=1S/C13H11ClIN3S/c14-12-4-2-9(19-12)5-6-18-11-3-1-8(15)7-10(11)17-13(18)16/h1-4,7H,5-6H2,(H2,16,17)
InChIKeyPHELUBFFCSUXAX-UHFFFAOYSA-N
XLogP4.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine (CID 106036111) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine is Nc1nc2cc(I)ccc2n1CCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine?
The InChIKey is PHELUBFFCSUXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClIN3S/c14-12-4-2-9(19-12)5-6-18-11-3-1-8(15)7-10(11)17-13(18)16/h1-4,7H,5-6H2,(H2,16,17).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine has a molecular weight of 403.68 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine is sourced from PubChem (CID 106036111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).