2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid

C14H18IN3O2S — CID 66079960

IUPAC2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)CCCn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C14H18IN3O2S/c1-17(2)6-3-7-18-12-5-4-10(15)8-11(12)16-14(18)21-9-13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyDICIQZVCUICFNG-UHFFFAOYSA-N
MW419.29 g/mol
LogP2.77
Rot. Bonds7

About 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid

2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66079960) has the molecular formula C14H18IN3O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID66079960
Molecular FormulaC14H18IN3O2S
Molecular Weight419.29 g/mol
Exact Mass419.02
IUPAC Name2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
SMILESCN(C)CCCn1c(SCC(=O)O)nc2cc(I)ccc21
InChIInChI=1S/C14H18IN3O2S/c1-17(2)6-3-7-18-12-5-4-10(15)8-11(12)16-14(18)21-9-13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyDICIQZVCUICFNG-UHFFFAOYSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-[3-[3-(dimethylamino)propyl]-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141711
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid (CID 66079960) is 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid is CN(C)CCCn1c(SCC(=O)O)nc2cc(I)ccc21.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is DICIQZVCUICFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O2S/c1-17(2)6-3-7-18-12-5-4-10(15)8-11(12)16-14(18)21-9-13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 419.29 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66079960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).