1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea

C25H21F3N4O2S2 — CID 71598349

IUPAC1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=S)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H21F3N4O2S2/c1-17-7-9-19(10-8-17)22-15-23(25(26,27)28)30-32(22)20-11-13-21(14-12-20)36(33,34)31-24(35)29-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,29,31,35)
InChIKeyBEDZHLFGDMXGSI-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.22
Rot. Bonds6

About 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea

1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea (PubChem CID 71598349) has the molecular formula C25H21F3N4O2S2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea
PubChem CID71598349
Molecular FormulaC25H21F3N4O2S2
Molecular Weight530.60 g/mol
Exact Mass530.11
IUPAC Name1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=S)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H21F3N4O2S2/c1-17-7-9-19(10-8-17)22-15-23(25(26,27)28)30-32(22)20-11-13-21(14-12-20)36(33,34)31-24(35)29-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,29,31,35)
InChIKeyBEDZHLFGDMXGSI-UHFFFAOYSA-N
XLogP5.22
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea?
The IUPAC name of 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea (CID 71598349) is 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea.
What is the SMILES notation for 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea?
The canonical SMILES for 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=S)NCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea?
The InChIKey is BEDZHLFGDMXGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S2/c1-17-7-9-19(10-8-17)22-15-23(25(26,27)28)30-32(22)20-11-13-21(14-12-20)36(33,34)31-24(35)29-16-18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H2,29,31,35).
What are the key properties of 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea?
1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea has a molecular weight of 530.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylthiourea is sourced from PubChem (CID 71598349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).