1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione

C13H17N5OS — CID 567859

IUPAC1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione
SMILESS=c1n(Cc2ccccc2)nnn1CN1CCOCC1
InChIInChI=1S/C13H17N5OS/c20-13-17(10-12-4-2-1-3-5-12)14-15-18(13)11-16-6-8-19-9-7-16/h1-5H,6-11H2
InChIKeyHAWOHTQTXDRJIQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.15
Rot. Bonds4

About 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione

1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione (PubChem CID 567859) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione
PubChem CID567859
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione
SMILESS=c1n(Cc2ccccc2)nnn1CN1CCOCC1
InChIInChI=1S/C13H17N5OS/c20-13-17(10-12-4-2-1-3-5-12)14-15-18(13)11-16-6-8-19-9-7-16/h1-5H,6-11H2
InChIKeyHAWOHTQTXDRJIQ-UHFFFAOYSA-N
XLogP1.15
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
The IUPAC name of 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione (CID 567859) is 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione.
What is the SMILES notation for 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
The canonical SMILES for 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione is S=c1n(Cc2ccccc2)nnn1CN1CCOCC1.
What is the InChIKey of 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
The InChIKey is HAWOHTQTXDRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c20-13-17(10-12-4-2-1-3-5-12)14-15-18(13)11-16-6-8-19-9-7-16/h1-5H,6-11H2.
What are the key properties of 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione has a molecular weight of 291.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(morpholin-4-ylmethyl)tetrazole-5-thione is sourced from PubChem (CID 567859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).