2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide

C11H11N7S — CID 63637570

IUPAC2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide
SMILESCn1nnnc1-n1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C11H11N7S/c1-17-11(14-15-16-17)18-8-5-3-2-4-7(8)13-10(18)6-9(12)19/h2-5H,6H2,1H3,(H2,12,19)
InChIKeyIPQTWOBZTBYLGY-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.38
Rot. Bonds3

About 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide

2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide (PubChem CID 63637570) has the molecular formula C11H11N7S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide
PubChem CID63637570
Molecular FormulaC11H11N7S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide
SMILESCn1nnnc1-n1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C11H11N7S/c1-17-11(14-15-16-17)18-8-5-3-2-4-7(8)13-10(18)6-9(12)19/h2-5H,6H2,1H3,(H2,12,19)
InChIKeyIPQTWOBZTBYLGY-UHFFFAOYSA-N
XLogP0.38
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole
CID 138560516
2-(1-pyridin-2-ylbenzimidazol-2-yl)ethanethioamide
CID 63637408
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)benzimidazol-2-yl]ethanethioamide
CID 65280715
2-[1-(6-methylsulfanylpyrimidin-4-yl)benzimidazol-2-yl]ethanethioamide
CID 106973686
1-(1-methyltetrazol-5-yl)-2-pyrimidin-2-ylsulfanylbenzimidazole
CID 135230188
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole
CID 135230197
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide (CID 63637570) is 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide is Cn1nnnc1-n1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is IPQTWOBZTBYLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7S/c1-17-11(14-15-16-17)18-8-5-3-2-4-7(8)13-10(18)6-9(12)19/h2-5H,6H2,1H3,(H2,12,19).
What are the key properties of 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide?
2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 273.33 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 63637570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).