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

C13H8BrF3N4S3 — CID 155530614

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
SMILESC#CCSc1nsc(NC(=S)Nc2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H8BrF3N4S3/c1-2-5-23-12-20-11(24-21-12)19-10(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h1,3-4,6H,5H2,(H2,18,19,20,21,22)
InChIKeyUFWCGMCAVNJIIT-UHFFFAOYSA-N
MW453.33 g/mol
LogP4.85
Rot. Bonds4

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

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea (PubChem CID 155530614) has the molecular formula C13H8BrF3N4S3 and a molecular weight of 453.33 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
PubChem CID155530614
Molecular FormulaC13H8BrF3N4S3
Molecular Weight453.33 g/mol
Exact Mass451.90
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea
SMILESC#CCSc1nsc(NC(=S)Nc2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H8BrF3N4S3/c1-2-5-23-12-20-11(24-21-12)19-10(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h1,3-4,6H,5H2,(H2,18,19,20,21,22)
InChIKeyUFWCGMCAVNJIIT-UHFFFAOYSA-N
XLogP4.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea (CID 155530614) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea is C#CCSc1nsc(NC(=S)Nc2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea?
The InChIKey is UFWCGMCAVNJIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N4S3/c1-2-5-23-12-20-11(24-21-12)19-10(22)18-9-4-3-7(14)6-8(9)13(15,16)17/h1,3-4,6H,5H2,(H2,18,19,20,21,22).
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea has a molecular weight of 453.33 g/mol, XLogP of 4.85, 4 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-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)thiourea is sourced from PubChem (CID 155530614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).