3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione

C12H16IN3S — CID 82950736

IUPAC3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione
SMILESCC(CN(C)C)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C12H16IN3S/c1-8(7-15(2)3)16-11-5-4-9(13)6-10(11)14-12(16)17/h4-6,8H,7H2,1-3H3,(H,14,17)
InChIKeyTUPDJIHPLGJCCX-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.43
Rot. Bonds3

About 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione

3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione (PubChem CID 82950736) has the molecular formula C12H16IN3S and a molecular weight of 361.25 g/mol. Its IUPAC name is 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione
PubChem CID82950736
Molecular FormulaC12H16IN3S
Molecular Weight361.25 g/mol
Exact Mass361.01
IUPAC Name3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione
SMILESCC(CN(C)C)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C12H16IN3S/c1-8(7-15(2)3)16-11-5-4-9(13)6-10(11)14-12(16)17/h4-6,8H,7H2,1-3H3,(H,14,17)
InChIKeyTUPDJIHPLGJCCX-UHFFFAOYSA-N
XLogP3.43
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione 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 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione (CID 82950736) is 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione is CC(CN(C)C)n1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is TUPDJIHPLGJCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3S/c1-8(7-15(2)3)16-11-5-4-9(13)6-10(11)14-12(16)17/h4-6,8H,7H2,1-3H3,(H,14,17).
What are the key properties of 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione?
3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 361.25 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)propan-2-yl]-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 82950736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).