butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate

C15H19N3O2S — CID 63638778

IUPACbutyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C15H19N3O2S/c1-2-3-8-20-15(19)10-18-12-7-5-4-6-11(12)17-14(18)9-13(16)21/h4-7H,2-3,8-10H2,1H3,(H2,16,21)
InChIKeyHCNDMUAUGHDSBV-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.21
Rot. Bonds7

About butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate

butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate (PubChem CID 63638778) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
PubChem CID63638778
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namebutyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C15H19N3O2S/c1-2-3-8-20-15(19)10-18-12-7-5-4-6-11(12)17-14(18)9-13(16)21/h4-7H,2-3,8-10H2,1H3,(H2,16,21)
InChIKeyHCNDMUAUGHDSBV-UHFFFAOYSA-N
XLogP2.21
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-propoxyethyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 82161929
hexyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 82359428
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
butyl 2-indolo[3,2-b]quinoxalin-6-ylacetate
CID 3488206
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
CID 79621176
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-[2-[(2-butylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784668
butyl 2-(chloromethyl)benzimidazole-1-carboxylate
CID 69157266

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate?
The IUPAC name of butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate (CID 63638778) is butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate is CCCCOC(=O)Cn1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate?
The InChIKey is HCNDMUAUGHDSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-2-3-8-20-15(19)10-18-12-7-5-4-6-11(12)17-14(18)9-13(16)21/h4-7H,2-3,8-10H2,1H3,(H2,16,21).
What are the key properties of butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate?
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate has a molecular weight of 305.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 63638778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).