3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide

C17H25N3S — CID 82150327

IUPAC3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide
SMILESCc1cc2nc(C(C)(C)C)n(CC(C)C(N)=S)c2cc1C
InChIInChI=1S/C17H25N3S/c1-10-7-13-14(8-11(10)2)20(9-12(3)15(18)21)16(19-13)17(4,5)6/h7-8,12H,9H2,1-6H3,(H2,18,21)
InChIKeyYPVWFOVQCOFQFV-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.87
Rot. Bonds3

About 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide

3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide (PubChem CID 82150327) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide
PubChem CID82150327
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide
SMILESCc1cc2nc(C(C)(C)C)n(CC(C)C(N)=S)c2cc1C
InChIInChI=1S/C17H25N3S/c1-10-7-13-14(8-11(10)2)20(9-12(3)15(18)21)16(19-13)17(4,5)6/h7-8,12H,9H2,1-6H3,(H2,18,21)
InChIKeyYPVWFOVQCOFQFV-UHFFFAOYSA-N
XLogP3.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide (CID 82150327) is 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide is Cc1cc2nc(C(C)(C)C)n(CC(C)C(N)=S)c2cc1C.
What is the InChIKey of 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide?
The InChIKey is YPVWFOVQCOFQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-10-7-13-14(8-11(10)2)20(9-12(3)15(18)21)16(19-13)17(4,5)6/h7-8,12H,9H2,1-6H3,(H2,18,21).
What are the key properties of 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide?
3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide has a molecular weight of 303.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanethioamide is sourced from PubChem (CID 82150327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).