1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

C22H20F3N5S — CID 100785289

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 100785289) has the molecular formula C22H20F3N5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
• PubChem CID: 100785289
• Molecular Formula: C22H20F3N5S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.14
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
• SMILES: C[C@@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(C(F)(F)F)n1)c1ccccc1
• InChI: InChI=1S/C22H20F3N5S/c1-14(15-7-3-2-4-8-15)26-21(31)29-20-27-18(22(23,24)25)11-19(28-20)30-12-16-9-5-6-10-17(16)13-30/h2-11,14H,12-13H2,1H3,(H2,26,27,28,29,31)/t14-/m1/s1
• InChIKey: IXRPEFBNPUWAMN-CQSZACIVSA-N
• XLogP: 5.06
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (CID 100785289) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)Nc1nc(N2Cc3ccccc3C2)cc(C(F)(F)F)n1)c1ccccc1.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?

The InChIKey is IXRPEFBNPUWAMN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20F3N5S/c1-14(15-7-3-2-4-8-15)26-21(31)29-20-27-18(22(23,24)25)11-19(28-20)30-12-16-9-5-6-10-17(16)13-30/h2-11,14H,12-13H2,1H3,(H2,26,27,28,29,31)/t14-/m1/s1.

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?

1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 443.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 100785289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).