1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione

C13H17N5OS — CID 9179350

IUPAC1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione
SMILESCc1cccc(-n2nnn(CN3CCOCC3)c2=S)c1
InChIInChI=1S/C13H17N5OS/c1-11-3-2-4-12(9-11)18-13(20)17(14-15-18)10-16-5-7-19-8-6-16/h2-4,9H,5-8,10H2,1H3
InChIKeyDPMURXFSHPBFBC-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.40
Rot. Bonds3

About 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione

1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione (PubChem CID 9179350) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione
PubChem CID9179350
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione
SMILESCc1cccc(-n2nnn(CN3CCOCC3)c2=S)c1
InChIInChI=1S/C13H17N5OS/c1-11-3-2-4-12(9-11)18-13(20)17(14-15-18)10-16-5-7-19-8-6-16/h2-4,9H,5-8,10H2,1H3
InChIKeyDPMURXFSHPBFBC-UHFFFAOYSA-N
XLogP1.40
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.40
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-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
The IUPAC name of 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione (CID 9179350) is 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione.
What is the SMILES notation for 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
The canonical SMILES for 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione is Cc1cccc(-n2nnn(CN3CCOCC3)c2=S)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
The InChIKey is DPMURXFSHPBFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-11-3-2-4-12(9-11)18-13(20)17(14-15-18)10-16-5-7-19-8-6-16/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione?
1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione has a molecular weight of 291.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-(morpholin-4-ylmethyl)tetrazole-5-thione is sourced from PubChem (CID 9179350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).