4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione

C16H25N3S — CID 115551850

IUPAC4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCCCN(C)C(C)C)c12
InChIInChI=1S/C16H25N3S/c1-12(2)18(4)10-5-6-11-19-15-13(3)8-7-9-14(15)17-16(19)20/h7-9,12H,5-6,10-11H2,1-4H3,(H,17,20)
InChIKeyLAHOVWJPEWLICC-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.13
Rot. Bonds6

About 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione

4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione (PubChem CID 115551850) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
PubChem CID115551850
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCCCN(C)C(C)C)c12
InChIInChI=1S/C16H25N3S/c1-12(2)18(4)10-5-6-11-19-15-13(3)8-7-9-14(15)17-16(19)20/h7-9,12H,5-6,10-11H2,1-4H3,(H,17,20)
InChIKeyLAHOVWJPEWLICC-UHFFFAOYSA-N
XLogP4.13
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione (CID 115551850) is 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(CCCCN(C)C(C)C)c12.
What is the InChIKey of 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
The InChIKey is LAHOVWJPEWLICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12(2)18(4)10-5-6-11-19-15-13(3)8-7-9-14(15)17-16(19)20/h7-9,12H,5-6,10-11H2,1-4H3,(H,17,20).
What are the key properties of 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione?
4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione has a molecular weight of 291.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).