5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine

C13H16IN3S — CID 80612024

IUPAC5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CC1CCCCS1
InChIInChI=1S/C13H16IN3S/c14-9-4-5-12-11(7-9)16-13(15)17(12)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H2,15,16)
InChIKeyFOXRVLQVFPVJKT-UHFFFAOYSA-N
MW373.26 g/mol
LogP3.51
Rot. Bonds2

About 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine

5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine (PubChem CID 80612024) has the molecular formula C13H16IN3S and a molecular weight of 373.26 g/mol. Its IUPAC name is 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine
PubChem CID80612024
Molecular FormulaC13H16IN3S
Molecular Weight373.26 g/mol
Exact Mass373.01
IUPAC Name5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CC1CCCCS1
InChIInChI=1S/C13H16IN3S/c14-9-4-5-12-11(7-9)16-13(15)17(12)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H2,15,16)
InChIKeyFOXRVLQVFPVJKT-UHFFFAOYSA-N
XLogP3.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.51
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 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine (CID 80612024) is 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine is Nc1nc2cc(I)ccc2n1CC1CCCCS1.
What is the InChIKey of 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The InChIKey is FOXRVLQVFPVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3S/c14-9-4-5-12-11(7-9)16-13(15)17(12)8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8H2,(H2,15,16).
What are the key properties of 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine?
5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 373.26 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(thian-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 80612024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).