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

C13H10BrF3N4S3 — CID 155543993

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea
SMILESC=CCSc1nc(NC(=S)Nc2ccc(Br)cc2C(F)(F)F)ns1
InChIInChI=1S/C13H10BrF3N4S3/c1-2-5-23-12-20-10(21-24-12)19-11(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,21,22)
InChIKeyZTNLZOFHGZNBEB-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.41
Rot. Bonds5

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

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea (PubChem CID 155543993) has the molecular formula C13H10BrF3N4S3 and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea
PubChem CID155543993
Molecular FormulaC13H10BrF3N4S3
Molecular Weight455.35 g/mol
Exact Mass453.92
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea
SMILESC=CCSc1nc(NC(=S)Nc2ccc(Br)cc2C(F)(F)F)ns1
InChIInChI=1S/C13H10BrF3N4S3/c1-2-5-23-12-20-10(21-24-12)19-11(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,21,22)
InChIKeyZTNLZOFHGZNBEB-UHFFFAOYSA-N
XLogP5.41
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea (CID 155543993) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea is C=CCSc1nc(NC(=S)Nc2ccc(Br)cc2C(F)(F)F)ns1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea?
The InChIKey is ZTNLZOFHGZNBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4S3/c1-2-5-23-12-20-10(21-24-12)19-11(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,21,22).
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea has a molecular weight of 455.35 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,2,4-thiadiazol-3-yl)thiourea is sourced from PubChem (CID 155543993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).