1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea

C21H20BrF3N4O3S2 — CID 52912958

IUPAC1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea
SMILESO=S(=O)(NC(=S)NC1CCCCC1)c1ccc(-n2nc(C(F)(F)F)c(Br)c2-c2ccco2)cc1
InChIInChI=1S/C21H20BrF3N4O3S2/c22-17-18(16-7-4-12-32-16)29(27-19(17)21(23,24)25)14-8-10-15(11-9-14)34(30,31)28-20(33)26-13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H2,26,28,33)
InChIKeyAQKUJMRCAMCCBI-UHFFFAOYSA-N
MW577.45 g/mol
LogP5.40
Rot. Bonds5

About 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea

1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea (PubChem CID 52912958) has the molecular formula C21H20BrF3N4O3S2 and a molecular weight of 577.45 g/mol. Its IUPAC name is 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea
PubChem CID52912958
Molecular FormulaC21H20BrF3N4O3S2
Molecular Weight577.45 g/mol
Exact Mass576.01
IUPAC Name1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea
SMILESO=S(=O)(NC(=S)NC1CCCCC1)c1ccc(-n2nc(C(F)(F)F)c(Br)c2-c2ccco2)cc1
InChIInChI=1S/C21H20BrF3N4O3S2/c22-17-18(16-7-4-12-32-16)29(27-19(17)21(23,24)25)14-8-10-15(11-9-14)34(30,31)28-20(33)26-13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H2,26,28,33)
InChIKeyAQKUJMRCAMCCBI-UHFFFAOYSA-N
XLogP5.40
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea?
The IUPAC name of 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea (CID 52912958) is 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea.
What is the SMILES notation for 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea?
The canonical SMILES for 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea is O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(-n2nc(C(F)(F)F)c(Br)c2-c2ccco2)cc1.
What is the InChIKey of 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea?
The InChIKey is AQKUJMRCAMCCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O3S2/c22-17-18(16-7-4-12-32-16)29(27-19(17)21(23,24)25)14-8-10-15(11-9-14)34(30,31)28-20(33)26-13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H2,26,28,33).
What are the key properties of 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea?
1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea has a molecular weight of 577.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-bromo-5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-3-cyclohexylthiourea is sourced from PubChem (CID 52912958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).