methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate

C15H17N7S — CID 59212614

IUPACmethyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N7S/c1-17-15(23-2)21-8-4-7-13(21)14-18-20-22(19-14)12-6-3-5-11(9-12)10-16/h3,5-6,9,13H,4,7-8H2,1-2H3/b17-15-/t13-/m1/s1
InChIKeyLBQOPDBKZOFJCF-WKSPDDFDSA-N
MW327.42 g/mol
LogP2.02
Rot. Bonds2

About methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate

methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate (PubChem CID 59212614) has the molecular formula C15H17N7S and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate
PubChem CID59212614
Molecular FormulaC15H17N7S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Namemethyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N7S/c1-17-15(23-2)21-8-4-7-13(21)14-18-20-22(19-14)12-6-3-5-11(9-12)10-16/h3,5-6,9,13H,4,7-8H2,1-2H3/b17-15-/t13-/m1/s1
InChIKeyLBQOPDBKZOFJCF-WKSPDDFDSA-N
XLogP2.02
TPSA82.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate?
The IUPAC name of methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate (CID 59212614) is methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate is C/N=C(\SC)N1CCC[C@@H]1c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate?
The InChIKey is LBQOPDBKZOFJCF-WKSPDDFDSA-N. The full InChI is InChI=1S/C15H17N7S/c1-17-15(23-2)21-8-4-7-13(21)14-18-20-22(19-14)12-6-3-5-11(9-12)10-16/h3,5-6,9,13H,4,7-8H2,1-2H3/b17-15-/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate?
methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate has a molecular weight of 327.42 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carboximidothioate is sourced from PubChem (CID 59212614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).