6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione

C17H17IN2S — CID 66081315

IUPAC6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)c1ccc(Cn2c(=S)[nH]c3cc(I)ccc32)cc1
InChIInChI=1S/C17H17IN2S/c1-11(2)13-5-3-12(4-6-13)10-20-16-8-7-14(18)9-15(16)19-17(20)21/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyIPDDPCBOZUDPMO-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.48
Rot. Bonds3

About 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione

6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 66081315) has the molecular formula C17H17IN2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID66081315
Molecular FormulaC17H17IN2S
Molecular Weight408.31 g/mol
Exact Mass408.02
IUPAC Name6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)c1ccc(Cn2c(=S)[nH]c3cc(I)ccc32)cc1
InChIInChI=1S/C17H17IN2S/c1-11(2)13-5-3-12(4-6-13)10-20-16-8-7-14(18)9-15(16)19-17(20)21/h3-9,11H,10H2,1-2H3,(H,19,21)
InChIKeyIPDDPCBOZUDPMO-UHFFFAOYSA-N
XLogP5.48
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione (CID 66081315) is 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione is CC(C)c1ccc(Cn2c(=S)[nH]c3cc(I)ccc32)cc1.
What is the InChIKey of 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is IPDDPCBOZUDPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2S/c1-11(2)13-5-3-12(4-6-13)10-20-16-8-7-14(18)9-15(16)19-17(20)21/h3-9,11H,10H2,1-2H3,(H,19,21).
What are the key properties of 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione?
6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 408.31 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66081315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).