2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide

C14H15N7S — CID 24780746

IUPAC2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CCCC1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C14H15N7S/c1-16-14(22)20-7-3-6-12(20)13-17-19-21(18-13)11-5-2-4-10(8-11)9-15/h2,4-5,8,12H,3,6-7H2,1H3,(H,16,22)
InChIKeyCSBNWNRWVNVSFJ-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.18
Rot. Bonds2

About 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide

2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide (PubChem CID 24780746) has the molecular formula C14H15N7S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide
PubChem CID24780746
Molecular FormulaC14H15N7S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CCCC1c1nnn(-c2cccc(C#N)c2)n1
InChIInChI=1S/C14H15N7S/c1-16-14(22)20-7-3-6-12(20)13-17-19-21(18-13)11-5-2-4-10(8-11)9-15/h2,4-5,8,12H,3,6-7H2,1H3,(H,16,22)
InChIKeyCSBNWNRWVNVSFJ-UHFFFAOYSA-N
XLogP1.18
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide?
The IUPAC name of 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide (CID 24780746) is 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide?
The canonical SMILES for 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide is CNC(=S)N1CCCC1c1nnn(-c2cccc(C#N)c2)n1.
What is the InChIKey of 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide?
The InChIKey is CSBNWNRWVNVSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7S/c1-16-14(22)20-7-3-6-12(20)13-17-19-21(18-13)11-5-2-4-10(8-11)9-15/h2,4-5,8,12H,3,6-7H2,1H3,(H,16,22).
What are the key properties of 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide?
2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide has a molecular weight of 313.39 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanophenyl)tetrazol-5-yl]-N-methylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 24780746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).