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

C17H11Cl2F3N4OS2 — CID 154574316

IUPAC1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H11Cl2F3N4OS2/c18-10-3-1-9(2-4-10)8-28-16-26-25-15(29-16)24-14(27)23-11-5-6-13(19)12(7-11)17(20,21)22/h1-7H,8H2,(H2,23,24,25,27)
InChIKeyUWZMXVKPDJFDFU-UHFFFAOYSA-N
MW479.34 g/mol
LogP6.80
Rot. Bonds5

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 154574316) has the molecular formula C17H11Cl2F3N4OS2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID154574316
Molecular FormulaC17H11Cl2F3N4OS2
Molecular Weight479.34 g/mol
Exact Mass477.97
IUPAC Name1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H11Cl2F3N4OS2/c18-10-3-1-9(2-4-10)8-28-16-26-25-15(29-16)24-14(27)23-11-5-6-13(19)12(7-11)17(20,21)22/h1-7H,8H2,(H2,23,24,25,27)
InChIKeyUWZMXVKPDJFDFU-UHFFFAOYSA-N
XLogP6.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 56.80
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-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 154574316) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is UWZMXVKPDJFDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4OS2/c18-10-3-1-9(2-4-10)8-28-16-26-25-15(29-16)24-14(27)23-11-5-6-13(19)12(7-11)17(20,21)22/h1-7H,8H2,(H2,23,24,25,27).
What are the key properties of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 479.34 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154574316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).