1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C19H13F3N6O2S2 — CID 46390532

IUPAC1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIInChI=1S/C19H13F3N6O2S2/c20-19(21,22)10-4-3-5-11(8-10)23-16(30)26-17-27-28-18(32-17)31-9-14-15(29)25-13-7-2-1-6-12(13)24-14/h1-8H,9H2,(H,25,29)(H2,23,26,27,30)
InChIKeyXTKSMYZRQMTSMS-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.73
Rot. Bonds5

About 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46390532) has the molecular formula C19H13F3N6O2S2 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46390532
Molecular FormulaC19H13F3N6O2S2
Molecular Weight478.48 g/mol
Exact Mass478.05
IUPAC Name1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIInChI=1S/C19H13F3N6O2S2/c20-19(21,22)10-4-3-5-11(8-10)23-16(30)26-17-27-28-18(32-17)31-9-14-15(29)25-13-7-2-1-6-12(13)24-14/h1-8H,9H2,(H,25,29)(H2,23,26,27,30)
InChIKeyXTKSMYZRQMTSMS-UHFFFAOYSA-N
XLogP4.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46390532) is 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1.
What is the InChIKey of 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XTKSMYZRQMTSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2S2/c20-19(21,22)10-4-3-5-11(8-10)23-16(30)26-17-27-28-18(32-17)31-9-14-15(29)25-13-7-2-1-6-12(13)24-14/h1-8H,9H2,(H,25,29)(H2,23,26,27,30).
What are the key properties of 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 478.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46390532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).