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

C28H34N6OS — CID 100781191

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 100781191) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
• PubChem CID: 100781191
• Molecular Formula: C28H34N6OS
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.25
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
• SMILES: COc1ccc(CNC(=S)Nc2nc(N3CCc4ccccc4C3)cc(N3CCC[C@@H](C)C3)n2)cc1
• InChI: InChI=1S/C28H34N6OS/c1-20-6-5-14-33(18-20)25-16-26(34-15-13-22-7-3-4-8-23(22)19-34)31-27(30-25)32-28(36)29-17-21-9-11-24(35-2)12-10-21/h3-4,7-12,16,20H,5-6,13-15,17-19H2,1-2H3,(H2,29,30,31,32,36)/t20-/m1/s1
• InChIKey: WKTYTFKBVGPIJC-HXUWFJFHSA-N
• XLogP: 4.77
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 100781191) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea.

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

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2nc(N3CCc4ccccc4C3)cc(N3CCC[C@@H](C)C3)n2)cc1.

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

The InChIKey is WKTYTFKBVGPIJC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-20-6-5-14-33(18-20)25-16-26(34-15-13-22-7-3-4-8-23(22)19-34)31-27(30-25)32-28(36)29-17-21-9-11-24(35-2)12-10-21/h3-4,7-12,16,20H,5-6,13-15,17-19H2,1-2H3,(H2,29,30,31,32,36)/t20-/m1/s1.

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 502.69 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100781191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).