1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea

C25H27F3N6OS — CID 136737179

About 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea

1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (PubChem CID 136737179) has the molecular formula C25H27F3N6OS and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
• PubChem CID: 136737179
• Molecular Formula: C25H27F3N6OS
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
• SMILES: Cc1ccc(NC(=S)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)c(C)c1
• InChI: InChI=1S/C25H27F3N6OS/c1-13-5-8-18(16(4)9-13)30-24(36)32-31-23(35)20-12-22-29-19(17-7-6-14(2)15(3)10-17)11-21(25(26,27)28)34(22)33-20/h5-10,12,19,21,29H,11H2,1-4H3,(H,31,35)(H2,30,32,36)/t19-,21-/m0/s1
• InChIKey: AGUBKZSRNPFQBR-FPOVZHCZSA-N
• XLogP: 5.41
• TPSA: 83.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

The IUPAC name of 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (CID 136737179) is 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)c(C)c1.

What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

The InChIKey is AGUBKZSRNPFQBR-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H27F3N6OS/c1-13-5-8-18(16(4)9-13)30-24(36)32-31-23(35)20-12-22-29-19(17-7-6-14(2)15(3)10-17)11-21(25(26,27)28)34(22)33-20/h5-10,12,19,21,29H,11H2,1-4H3,(H,31,35)(H2,30,32,36)/t19-,21-/m0/s1.

What are the key properties of 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?

1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea has a molecular weight of 516.59 g/mol, XLogP of 5.41, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-3-[[(5S,7S)-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 136737179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).