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

C18H17ClFN3S2 — CID 7754429

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C18H17ClFN3S2/c1-11(2)12-6-8-13(9-7-12)21-17-22-23-18(25-17)24-10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyXJZMMNIFGRPIOH-UHFFFAOYSA-N
MW393.94 g/mol
LogP6.49
Rot. Bonds6

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

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 7754429) has the molecular formula C18H17ClFN3S2 and a molecular weight of 393.94 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID7754429
Molecular FormulaC18H17ClFN3S2
Molecular Weight393.94 g/mol
Exact Mass393.05
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)c1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C18H17ClFN3S2/c1-11(2)12-6-8-13(9-7-12)21-17-22-23-18(25-17)24-10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyXJZMMNIFGRPIOH-UHFFFAOYSA-N
XLogP6.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 56.49
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-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine (CID 7754429) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine is CC(C)c1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XJZMMNIFGRPIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3S2/c1-11(2)12-6-8-13(9-7-12)21-17-22-23-18(25-17)24-10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 393.94 g/mol, XLogP of 6.49, 6 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-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7754429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).