5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine

C17H15Cl2N3S2 — CID 2401325

IUPAC5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1C
InChIInChI=1S/C17H15Cl2N3S2/c1-10-3-6-14(7-11(10)2)20-16-21-22-17(24-16)23-9-12-4-5-13(18)8-15(12)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyJIRJDLFKRKBADW-UHFFFAOYSA-N
MW396.37 g/mol
LogP6.50
Rot. Bonds5

About 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine

5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2401325) has the molecular formula C17H15Cl2N3S2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID2401325
Molecular FormulaC17H15Cl2N3S2
Molecular Weight396.37 g/mol
Exact Mass395.01
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1C
InChIInChI=1S/C17H15Cl2N3S2/c1-10-3-6-14(7-11(10)2)20-16-21-22-17(24-16)23-9-12-4-5-13(18)8-15(12)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyJIRJDLFKRKBADW-UHFFFAOYSA-N
XLogP6.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine (CID 2401325) is 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1C.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JIRJDLFKRKBADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3S2/c1-10-3-6-14(7-11(10)2)20-16-21-22-17(24-16)23-9-12-4-5-13(18)8-15(12)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 396.37 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2401325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).