5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide

C15H17IN4O3S — CID 25159563

IUPAC5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESCCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C15H17IN4O3S/c1-2-3-4-20-13(17)12(14(18)21)19-15(20)24-11-6-10-9(5-8(11)16)22-7-23-10/h5-6H,2-4,7,17H2,1H3,(H2,18,21)
InChIKeyXVOQLPITWIPXJR-UHFFFAOYSA-N
MW460.30 g/mol
LogP2.85
Rot. Bonds6

About 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide

5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide (PubChem CID 25159563) has the molecular formula C15H17IN4O3S and a molecular weight of 460.30 g/mol. Its IUPAC name is 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
PubChem CID25159563
Molecular FormulaC15H17IN4O3S
Molecular Weight460.30 g/mol
Exact Mass460.01
IUPAC Name5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide
SMILESCCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N
InChIInChI=1S/C15H17IN4O3S/c1-2-3-4-20-13(17)12(14(18)21)19-15(20)24-11-6-10-9(5-8(11)16)22-7-23-10/h5-6H,2-4,7,17H2,1H3,(H2,18,21)
InChIKeyXVOQLPITWIPXJR-UHFFFAOYSA-N
XLogP2.85
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide (CID 25159563) is 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide is CCCCn1c(Sc2cc3c(cc2I)OCO3)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
The InChIKey is XVOQLPITWIPXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN4O3S/c1-2-3-4-20-13(17)12(14(18)21)19-15(20)24-11-6-10-9(5-8(11)16)22-7-23-10/h5-6H,2-4,7,17H2,1H3,(H2,18,21).
What are the key properties of 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide?
5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide has a molecular weight of 460.30 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butyl-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazole-4-carboxamide is sourced from PubChem (CID 25159563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).