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

C17H12ClF3N4OS2 — CID 154574288

IUPAC1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H12ClF3N4OS2/c18-13-7-6-11(8-12(13)17(19,20)21)22-14(26)23-15-24-25-16(28-15)27-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyOPWAGNTYKXOQNO-UHFFFAOYSA-N
MW444.89 g/mol
LogP6.15
Rot. Bonds5

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 154574288) has the molecular formula C17H12ClF3N4OS2 and a molecular weight of 444.89 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID154574288
Molecular FormulaC17H12ClF3N4OS2
Molecular Weight444.89 g/mol
Exact Mass444.01
IUPAC Name1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H12ClF3N4OS2/c18-13-7-6-11(8-12(13)17(19,20)21)22-14(26)23-15-24-25-16(28-15)27-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyOPWAGNTYKXOQNO-UHFFFAOYSA-N
XLogP6.15
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 56.15
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 154574288) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-benzylsulfanyl-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(SCc2ccccc2)s1.
What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is OPWAGNTYKXOQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4OS2/c18-13-7-6-11(8-12(13)17(19,20)21)22-14(26)23-15-24-25-16(28-15)27-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,23,24,26).
What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 444.89 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154574288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).