3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine

C15H12ClN3S — CID 11460827

IUPAC3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine
SMILESC/N=c1/nc(-c2ccc(Cl)cc2)n(-c2ccccc2)s1
InChIInChI=1S/C15H12ClN3S/c1-17-15-18-14(11-7-9-12(16)10-8-11)19(20-15)13-5-3-2-4-6-13/h2-10H,1H3/b17-15-
InChIKeyDZJVWZBSQHWMAS-ICFOKQHNSA-N
MW301.80 g/mol
LogP3.78
Rot. Bonds2

About 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine

3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine (PubChem CID 11460827) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine
PubChem CID11460827
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine
SMILESC/N=c1/nc(-c2ccc(Cl)cc2)n(-c2ccccc2)s1
InChIInChI=1S/C15H12ClN3S/c1-17-15-18-14(11-7-9-12(16)10-8-11)19(20-15)13-5-3-2-4-6-13/h2-10H,1H3/b17-15-
InChIKeyDZJVWZBSQHWMAS-ICFOKQHNSA-N
XLogP3.78
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine?
The IUPAC name of 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine (CID 11460827) is 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine?
The canonical SMILES for 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine is C/N=c1/nc(-c2ccc(Cl)cc2)n(-c2ccccc2)s1.
What is the InChIKey of 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine?
The InChIKey is DZJVWZBSQHWMAS-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-17-15-18-14(11-7-9-12(16)10-8-11)19(20-15)13-5-3-2-4-6-13/h2-10H,1H3/b17-15-.
What are the key properties of 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine?
3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine has a molecular weight of 301.80 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-methyl-2-phenyl-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 11460827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).