2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine

C20H23IN4O2S — CID 78427946

IUPAC2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2I)O[11CH2]O3)nc2c(N)cccc21
InChIInChI=1S/C20H23IN4O2S/c1-12(2)23-7-4-8-25-15-6-3-5-14(22)19(15)24-20(25)28-18-10-17-16(9-13(18)21)26-11-27-17/h3,5-6,9-10,12,23H,4,7-8,11,22H2,1-2H3/i11-1
InChIKeyYSQGKJJVIOHZOT-KXMUYVCJSA-N
MW509.40 g/mol
LogP4.49
Rot. Bonds7

About 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine

2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine (PubChem CID 78427946) has the molecular formula C20H23IN4O2S and a molecular weight of 509.40 g/mol. Its IUPAC name is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine.

Molecular Properties

Compound Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine
PubChem CID78427946
Molecular FormulaC20H23IN4O2S
Molecular Weight509.40 g/mol
Exact Mass509.07
IUPAC Name2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine
SMILESCC(C)NCCCn1c(Sc2cc3c(cc2I)O[11CH2]O3)nc2c(N)cccc21
InChIInChI=1S/C20H23IN4O2S/c1-12(2)23-7-4-8-25-15-6-3-5-14(22)19(15)24-20(25)28-18-10-17-16(9-13(18)21)26-11-27-17/h3,5-6,9-10,12,23H,4,7-8,11,22H2,1-2H3/i11-1
InChIKeyYSQGKJJVIOHZOT-KXMUYVCJSA-N
XLogP4.49
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine?
The IUPAC name of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine (CID 78427946) is 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine.
What is the SMILES notation for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine?
The canonical SMILES for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine is CC(C)NCCCn1c(Sc2cc3c(cc2I)O[11CH2]O3)nc2c(N)cccc21.
What is the InChIKey of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine?
The InChIKey is YSQGKJJVIOHZOT-KXMUYVCJSA-N. The full InChI is InChI=1S/C20H23IN4O2S/c1-12(2)23-7-4-8-25-15-6-3-5-14(22)19(15)24-20(25)28-18-10-17-16(9-13(18)21)26-11-27-17/h3,5-6,9-10,12,23H,4,7-8,11,22H2,1-2H3/i11-1.
What are the key properties of 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine?
2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine has a molecular weight of 509.40 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-[3-(propan-2-ylamino)propyl]benzimidazol-4-amine is sourced from PubChem (CID 78427946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).