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

C17H15ClFN3S2 — CID 7891267

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C17H15ClFN3S2/c1-2-11-6-8-12(9-7-11)20-16-21-22-17(24-16)23-10-13-14(18)4-3-5-15(13)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyBTPHZJWVJLMJNJ-UHFFFAOYSA-N
MW379.91 g/mol
LogP5.93
Rot. Bonds6

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

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 7891267) has the molecular formula C17H15ClFN3S2 and a molecular weight of 379.91 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID7891267
Molecular FormulaC17H15ClFN3S2
Molecular Weight379.91 g/mol
Exact Mass379.04
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C17H15ClFN3S2/c1-2-11-6-8-12(9-7-11)20-16-21-22-17(24-16)23-10-13-14(18)4-3-5-15(13)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyBTPHZJWVJLMJNJ-UHFFFAOYSA-N
XLogP5.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.93
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-ethylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine (CID 7891267) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine is CCc1ccc(Nc2nnc(SCc3c(F)cccc3Cl)s2)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BTPHZJWVJLMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3S2/c1-2-11-6-8-12(9-7-11)20-16-21-22-17(24-16)23-10-13-14(18)4-3-5-15(13)19/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(4-ethylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 379.91 g/mol, XLogP of 5.93, 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-ethylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7891267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).