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

C9H9N3OS — CID 3005403

IUPACN-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCC(=O)Nn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C9H9N3OS/c1-6(13)11-12-8-5-3-2-4-7(8)10-9(12)14/h2-5H,1H3,(H,10,14)(H,11,13)
InChIKeyRDMBKLYCHNBUAK-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.79
Rot. Bonds1

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

N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (PubChem CID 3005403) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
PubChem CID3005403
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC NameN-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCC(=O)Nn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C9H9N3OS/c1-6(13)11-12-8-5-3-2-4-7(8)10-9(12)14/h2-5H,1H3,(H,10,14)(H,11,13)
InChIKeyRDMBKLYCHNBUAK-UHFFFAOYSA-N
XLogP1.79
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.79
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-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The IUPAC name of N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (CID 3005403) is N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The canonical SMILES for N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is CC(=O)Nn1c(=S)[nH]c2ccccc21.
What is the InChIKey of N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The InChIKey is RDMBKLYCHNBUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-6(13)11-12-8-5-3-2-4-7(8)10-9(12)14/h2-5H,1H3,(H,10,14)(H,11,13).
What are the key properties of N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide has a molecular weight of 207.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is sourced from PubChem (CID 3005403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).