1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione

C9H8F2N4S — CID 935999

IUPAC1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione
SMILESCc1ccc(-n2nnn(C(F)F)c2=S)cc1
InChIInChI=1S/C9H8F2N4S/c1-6-2-4-7(5-3-6)14-9(16)15(8(10)11)13-12-14/h2-5,8H,1H3
InChIKeyMRGNUYRFVLKXOA-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.50
Rot. Bonds2

About 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione

1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione (PubChem CID 935999) has the molecular formula C9H8F2N4S and a molecular weight of 242.25 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione
PubChem CID935999
Molecular FormulaC9H8F2N4S
Molecular Weight242.25 g/mol
Exact Mass242.04
IUPAC Name1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione
SMILESCc1ccc(-n2nnn(C(F)F)c2=S)cc1
InChIInChI=1S/C9H8F2N4S/c1-6-2-4-7(5-3-6)14-9(16)15(8(10)11)13-12-14/h2-5,8H,1H3
InChIKeyMRGNUYRFVLKXOA-UHFFFAOYSA-N
XLogP2.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione?
The IUPAC name of 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione (CID 935999) is 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione.
What is the SMILES notation for 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione?
The canonical SMILES for 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione is Cc1ccc(-n2nnn(C(F)F)c2=S)cc1.
What is the InChIKey of 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione?
The InChIKey is MRGNUYRFVLKXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4S/c1-6-2-4-7(5-3-6)14-9(16)15(8(10)11)13-12-14/h2-5,8H,1H3.
What are the key properties of 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione?
1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione has a molecular weight of 242.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-(4-methylphenyl)tetrazole-5-thione is sourced from PubChem (CID 935999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).