1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea

C20H18BrF3N4S — CID 19679212

About 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19679212) has the molecular formula C20H18BrF3N4S and a molecular weight of 483.36 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 19679212
• Molecular Formula: C20H18BrF3N4S
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.04
• IUPAC Name: 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
• SMILES: Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18BrF3N4S/c1-12-18(13(2)28(27-12)11-14-7-9-15(21)10-8-14)26-19(29)25-17-6-4-3-5-16(17)20(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26,29)
• InChIKey: XGCHQIZHGJXONX-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19679212) is 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=S)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?

The InChIKey is XGCHQIZHGJXONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N4S/c1-12-18(13(2)28(27-12)11-14-7-9-15(21)10-8-14)26-19(29)25-17-6-4-3-5-16(17)20(22,23)24/h3-10H,11H2,1-2H3,(H2,25,26,29).

What are the key properties of 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?

1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 483.36 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19679212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).