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

C13H10ClF3N4OS2 — CID 155568683

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H10ClF3N4OS2/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22)
InChIKeyHWWLWYUHVLJZPK-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.13
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 155568683) has the molecular formula C13H10ClF3N4OS2 and a molecular weight of 394.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID155568683
Molecular FormulaC13H10ClF3N4OS2
Molecular Weight394.83 g/mol
Exact Mass393.99
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H10ClF3N4OS2/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22)
InChIKeyHWWLWYUHVLJZPK-UHFFFAOYSA-N
XLogP5.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 155568683) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is C=CCSc1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HWWLWYUHVLJZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4OS2/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 394.83 g/mol, XLogP of 5.13, 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-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 155568683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).