2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide

C14H14F4N6O2S — CID 19631501

IUPAC2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)c(F)c1F
InChIInChI=1S/C14H14F4N6O2S/c1-5(2)4-24-22-13(21-23-24)20-14(27)19-12(25)6-7(15)9(17)11(26-3)10(18)8(6)16/h5H,4H2,1-3H3,(H2,19,20,22,25,27)
InChIKeyPITOWLIOMXIRHI-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.02
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide

2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide (PubChem CID 19631501) has the molecular formula C14H14F4N6O2S and a molecular weight of 406.37 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
PubChem CID19631501
Molecular FormulaC14H14F4N6O2S
Molecular Weight406.37 g/mol
Exact Mass406.08
IUPAC Name2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)c(F)c1F
InChIInChI=1S/C14H14F4N6O2S/c1-5(2)4-24-22-13(21-23-24)20-14(27)19-12(25)6-7(15)9(17)11(26-3)10(18)8(6)16/h5H,4H2,1-3H3,(H2,19,20,22,25,27)
InChIKeyPITOWLIOMXIRHI-UHFFFAOYSA-N
XLogP2.02
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide (CID 19631501) is 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2nnn(CC(C)C)n2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The InChIKey is PITOWLIOMXIRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N6O2S/c1-5(2)4-24-22-13(21-23-24)20-14(27)19-12(25)6-7(15)9(17)11(26-3)10(18)8(6)16/h5H,4H2,1-3H3,(H2,19,20,22,25,27).
What are the key properties of 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide has a molecular weight of 406.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 19631501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).