N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine

C18H17Cl2N3S — CID 5022319

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(Cc2nsc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N3S/c1-12-2-4-13(5-3-12)10-17-22-18(24-23-17)21-9-8-14-6-7-15(19)11-16(14)20/h2-7,11H,8-10H2,1H3,(H,21,22,23)
InChIKeyOEATUZOMWFOGHW-UHFFFAOYSA-N
MW378.33 g/mol
LogP5.40
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine

N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 5022319) has the molecular formula C18H17Cl2N3S and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID5022319
Molecular FormulaC18H17Cl2N3S
Molecular Weight378.33 g/mol
Exact Mass377.05
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(Cc2nsc(NCCc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C18H17Cl2N3S/c1-12-2-4-13(5-3-12)10-17-22-18(24-23-17)21-9-8-14-6-7-15(19)11-16(14)20/h2-7,11H,8-10H2,1H3,(H,21,22,23)
InChIKeyOEATUZOMWFOGHW-UHFFFAOYSA-N
XLogP5.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 5022319) is N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine is Cc1ccc(Cc2nsc(NCCc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is OEATUZOMWFOGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3S/c1-12-2-4-13(5-3-12)10-17-22-18(24-23-17)21-9-8-14-6-7-15(19)11-16(14)20/h2-7,11H,8-10H2,1H3,(H,21,22,23).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 378.33 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 5022319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).