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

C16H13Cl2N3S2 — CID 3287181

IUPAC5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1Nc1nnc(SCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H13Cl2N3S2/c1-10-4-2-3-5-14(10)19-15-20-21-16(23-15)22-9-11-6-7-12(17)8-13(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPAHSLEIZEUPJFG-UHFFFAOYSA-N
MW382.34 g/mol
LogP6.19
Rot. Bonds5

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

5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 3287181) has the molecular formula C16H13Cl2N3S2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID3287181
Molecular FormulaC16H13Cl2N3S2
Molecular Weight382.34 g/mol
Exact Mass380.99
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1Nc1nnc(SCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C16H13Cl2N3S2/c1-10-4-2-3-5-14(10)19-15-20-21-16(23-15)22-9-11-6-7-12(17)8-13(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPAHSLEIZEUPJFG-UHFFFAOYSA-N
XLogP6.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 56.19
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-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 3287181) is 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccccc1Nc1nnc(SCc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PAHSLEIZEUPJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3S2/c1-10-4-2-3-5-14(10)19-15-20-21-16(23-15)22-9-11-6-7-12(17)8-13(11)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2,4-dichlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 382.34 g/mol, XLogP of 6.19, 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-(2-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 3287181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).