3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide

C13H16N4OS — CID 63638770

IUPAC3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C13H16N4OS/c1-15-13(18)6-7-17-10-5-3-2-4-9(10)16-12(17)8-11(14)19/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,18)
InChIKeyYYJAFDROLLDNIH-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.00
Rot. Bonds5

About 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide

3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide (PubChem CID 63638770) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
PubChem CID63638770
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C13H16N4OS/c1-15-13(18)6-7-17-10-5-3-2-4-9(10)16-12(17)8-11(14)19/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,18)
InChIKeyYYJAFDROLLDNIH-UHFFFAOYSA-N
XLogP1.00
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
CID 79621176
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
4-amino-1-(1-propylbenzimidazol-2-yl)butan-2-one
CID 116550850
2-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]-N-methylacetamide
CID 1153553
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
CID 154814647
3-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-propylpropanamide
CID 42810560

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide (CID 63638770) is 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide is CNC(=O)CCn1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide?
The InChIKey is YYJAFDROLLDNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-15-13(18)6-7-17-10-5-3-2-4-9(10)16-12(17)8-11(14)19/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,18).
What are the key properties of 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide?
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide has a molecular weight of 276.37 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 63638770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).