1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C28H29ClF3N5S — CID 100788829

About 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100788829) has the molecular formula C28H29ClF3N5S and a molecular weight of 560.09 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• PubChem CID: 100788829
• Molecular Formula: C28H29ClF3N5S
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• SMILES: FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1
• InChI: InChI=1S/C28H29ClF3N5S/c29-22-10-6-9-21(15-22)27(12-4-1-5-13-27)18-33-26(38)36-25-34-23(28(30,31)32)16-24(35-25)37-14-11-19-7-2-3-8-20(19)17-37/h2-3,6-10,15-16H,1,4-5,11-14,17-18H2,(H2,33,34,35,36,38)
• InChIKey: MLACNEBUJBRBGA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	6.90
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-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100788829) is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1.

What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The InChIKey is MLACNEBUJBRBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5S/c29-22-10-6-9-21(15-22)27(12-4-1-5-13-27)18-33-26(38)36-25-34-23(28(30,31)32)16-24(35-25)37-14-11-19-7-2-3-8-20(19)17-37/h2-3,6-10,15-16H,1,4-5,11-14,17-18H2,(H2,33,34,35,36,38).

What are the key properties of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 560.09 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).