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

C33H41FN6S — CID 133178901

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 133178901) has the molecular formula C33H41FN6S and a molecular weight of 572.80 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
• PubChem CID: 133178901
• Molecular Formula: C33H41FN6S
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.31
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
• SMILES: CC1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1
• InChI: InChI=1S/C33H41FN6S/c1-24-8-7-18-39(21-24)29-20-30(40-19-15-25-9-3-4-10-26(25)22-40)37-31(36-29)38-32(41)35-23-33(16-5-2-6-17-33)27-11-13-28(34)14-12-27/h3-4,9-14,20,24H,2,5-8,15-19,21-23H2,1H3,(H2,35,36,37,38,41)
• InChIKey: RZJLURNMPDYOTC-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (CID 133178901) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

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

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is CC1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1.

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

The InChIKey is RZJLURNMPDYOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6S/c1-24-8-7-18-39(21-24)29-20-30(40-19-15-25-9-3-4-10-26(25)22-40)37-31(36-29)38-32(41)35-23-33(16-5-2-6-17-33)27-11-13-28(34)14-12-27/h3-4,9-14,20,24H,2,5-8,15-19,21-23H2,1H3,(H2,35,36,37,38,41).

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 572.80 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 133178901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).