2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

C9H8ClN3OS — CID 43659819

IUPAC2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESNC(=O)Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C9H8ClN3OS/c10-5-2-1-3-6-8(5)13(4-7(11)14)9(15)12-6/h1-3H,4H2,(H2,11,14)(H,12,15)
InChIKeyTVMYMFIRLSLJOL-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.84
Rot. Bonds2

About 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (PubChem CID 43659819) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
PubChem CID43659819
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESNC(=O)Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C9H8ClN3OS/c10-5-2-1-3-6-8(5)13(4-7(11)14)9(15)12-6/h1-3H,4H2,(H2,11,14)(H,12,15)
InChIKeyTVMYMFIRLSLJOL-UHFFFAOYSA-N
XLogP1.84
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 51.84
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

4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276664
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 64695746
2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)acetamide
CID 79289461
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62269118
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
N,N-dimethyl-2-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 113333924
4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873820
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-1H-benzimidazole-2-thione
CID 66409530

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The IUPAC name of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (CID 43659819) is 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.
What is the SMILES notation for 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The canonical SMILES for 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is NC(=O)Cn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The InChIKey is TVMYMFIRLSLJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c10-5-2-1-3-6-8(5)13(4-7(11)14)9(15)12-6/h1-3H,4H2,(H2,11,14)(H,12,15).
What are the key properties of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide has a molecular weight of 241.70 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is sourced from PubChem (CID 43659819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).