N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

C13H17N3OS — CID 1085713

IUPACN-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H17N3OS/c1-13(2,3)15-11(17)8-16-10-7-5-4-6-9(10)14-12(16)18/h4-7H,8H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyXYVPXPGXOWSCME-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.61
Rot. Bonds2

About N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (PubChem CID 1085713) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
PubChem CID1085713
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C13H17N3OS/c1-13(2,3)15-11(17)8-16-10-7-5-4-6-9(10)14-12(16)18/h4-7H,8H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyXYVPXPGXOWSCME-UHFFFAOYSA-N
XLogP2.61
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
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 N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (CID 1085713) is N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is CC(C)(C)NC(=O)Cn1c(=S)[nH]c2ccccc21.
What is the InChIKey of N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The InChIKey is XYVPXPGXOWSCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,3)15-11(17)8-16-10-7-5-4-6-9(10)14-12(16)18/h4-7H,8H2,1-3H3,(H,14,18)(H,15,17).
What are the key properties of N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide has a molecular weight of 263.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is sourced from PubChem (CID 1085713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).