5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

C16H13ClFN3S2 — CID 2495489

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C16H13ClFN3S2/c1-10-5-7-11(8-6-10)19-15-20-21-16(23-15)22-9-12-13(17)3-2-4-14(12)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYLAZOVFZZGIAFL-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.67
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2495489) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID2495489
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C16H13ClFN3S2/c1-10-5-7-11(8-6-10)19-15-20-21-16(23-15)22-9-12-13(17)3-2-4-14(12)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYLAZOVFZZGIAFL-UHFFFAOYSA-N
XLogP5.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 2495489) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YLAZOVFZZGIAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c1-10-5-7-11(8-6-10)19-15-20-21-16(23-15)22-9-12-13(17)3-2-4-14(12)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 365.89 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2495489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).