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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Related Compounds

N-tert-butyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)acetamide
CID 115356926
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 6920692
N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 115356938
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
CID 3509434
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777
N-[3-(aminomethyl)pentan-3-yl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide;hydrochloride
CID 119571777
3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione
CID 15261906
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
CID 43661139
N-tert-butyl-2-indol-1-ylacetamide
CID 47348922
N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 3005403

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).