1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

C17H10ClF5N4OS2 — CID 154574337

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2c(F)cccc2F)s1
InChIInChI=1S/C17H10ClF5N4OS2/c18-11-5-4-8(6-10(11)17(21,22)23)24-14(28)25-15-26-27-16(30-15)29-7-9-12(19)2-1-3-13(9)20/h1-6H,7H2,(H2,24,25,26,28)
InChIKeyHLHJQGSHYNPWRL-UHFFFAOYSA-N
MW480.87 g/mol
LogP6.42
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 154574337) has the molecular formula C17H10ClF5N4OS2 and a molecular weight of 480.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID154574337
Molecular FormulaC17H10ClF5N4OS2
Molecular Weight480.87 g/mol
Exact Mass479.99
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2c(F)cccc2F)s1
InChIInChI=1S/C17H10ClF5N4OS2/c18-11-5-4-8(6-10(11)17(21,22)23)24-14(28)25-15-26-27-16(30-15)29-7-9-12(19)2-1-3-13(9)20/h1-6H,7H2,(H2,24,25,26,28)
InChIKeyHLHJQGSHYNPWRL-UHFFFAOYSA-N
XLogP6.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 154574337) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2c(F)cccc2F)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is HLHJQGSHYNPWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF5N4OS2/c18-11-5-4-8(6-10(11)17(21,22)23)24-14(28)25-15-26-27-16(30-15)29-7-9-12(19)2-1-3-13(9)20/h1-6H,7H2,(H2,24,25,26,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 480.87 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,6-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 154574337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).