2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine

C9H9N3S — CID 10375297

IUPAC2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine
SMILES[H]/N=c1/nc(-c2ccccc2)n(C)s1
InChIInChI=1S/C9H9N3S/c1-12-8(11-9(10)13-12)7-5-3-2-4-6-7/h2-6,10H,1H3/b10-9-
InChIKeyITQJGQKMXZLCCI-KTKRTIGZSA-N
MW191.26 g/mol
LogP1.63
Rot. Bonds1

About 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine

2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine (PubChem CID 10375297) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound Name2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine
PubChem CID10375297
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine
SMILES[H]/N=c1/nc(-c2ccccc2)n(C)s1
InChIInChI=1S/C9H9N3S/c1-12-8(11-9(10)13-12)7-5-3-2-4-6-7/h2-6,10H,1H3/b10-9-
InChIKeyITQJGQKMXZLCCI-KTKRTIGZSA-N
XLogP1.63
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

Analyze 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine 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-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
The IUPAC name of 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine (CID 10375297) is 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
The canonical SMILES for 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine is [H]/N=c1/nc(-c2ccccc2)n(C)s1.
What is the InChIKey of 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
The InChIKey is ITQJGQKMXZLCCI-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H9N3S/c1-12-8(11-9(10)13-12)7-5-3-2-4-6-7/h2-6,10H,1H3/b10-9-.
What are the key properties of 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine?
2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine has a molecular weight of 191.26 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 10375297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).