1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione

C14H19N5S — CID 9242418

IUPAC1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione
SMILESCc1cccc(C)c1-n1nnn(CN2CCCC2)c1=S
InChIInChI=1S/C14H19N5S/c1-11-6-5-7-12(2)13(11)19-14(20)18(15-16-19)10-17-8-3-4-9-17/h5-7H,3-4,8-10H2,1-2H3
InChIKeyFCQIGUSCEIXESS-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.47
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione

1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione (PubChem CID 9242418) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione
PubChem CID9242418
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione
SMILESCc1cccc(C)c1-n1nnn(CN2CCCC2)c1=S
InChIInChI=1S/C14H19N5S/c1-11-6-5-7-12(2)13(11)19-14(20)18(15-16-19)10-17-8-3-4-9-17/h5-7H,3-4,8-10H2,1-2H3
InChIKeyFCQIGUSCEIXESS-UHFFFAOYSA-N
XLogP2.47
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione (CID 9242418) is 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione is Cc1cccc(C)c1-n1nnn(CN2CCCC2)c1=S.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione?
The InChIKey is FCQIGUSCEIXESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-11-6-5-7-12(2)13(11)19-14(20)18(15-16-19)10-17-8-3-4-9-17/h5-7H,3-4,8-10H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione?
1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione has a molecular weight of 289.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-(pyrrolidin-1-ylmethyl)tetrazole-5-thione is sourced from PubChem (CID 9242418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).