methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate

C15H19N3O2S — CID 79621176

IUPACmethyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C15H19N3O2S/c1-15(2,14(19)20-3)9-18-11-7-5-4-6-10(11)17-13(18)8-12(16)21/h4-7H,8-9H2,1-3H3,(H2,16,21)
InChIKeyCYASVMDWUGDAIU-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.06
Rot. Bonds5

About methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate

methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 79621176) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
PubChem CID79621176
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Namemethyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C15H19N3O2S/c1-15(2,14(19)20-3)9-18-11-7-5-4-6-10(11)17-13(18)8-12(16)21/h4-7H,8-9H2,1-3H3,(H2,16,21)
InChIKeyCYASVMDWUGDAIU-UHFFFAOYSA-N
XLogP2.06
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-ethylbenzimidazol-1-yl)-2,2-dimethylpropanoate
CID 79629566
methyl 2-amino-3-(2-ethylbenzimidazol-1-yl)-2-methylpropanoate
CID 63106730
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
methyl 2,2-dimethyl-3-(2-oxoquinoxalin-1-yl)propanoate
CID 79629951
methyl 2-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]acetate
CID 79475042
methyl 3-(2-ethylbenzimidazol-1-yl)-2-methyl-2-(methylamino)propanoate
CID 63106914
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate (CID 79621176) is methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is CYASVMDWUGDAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2,14(19)20-3)9-18-11-7-5-4-6-10(11)17-13(18)8-12(16)21/h4-7H,8-9H2,1-3H3,(H2,16,21).
What are the key properties of methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate?
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 305.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 79621176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).