1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

C35H38N6OS — CID 100789392

About 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789392) has the molecular formula C35H38N6OS and a molecular weight of 590.80 g/mol. Its IUPAC name is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
• PubChem CID: 100789392
• Molecular Formula: C35H38N6OS
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
• SMILES: S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C35H38N6OS/c43-34(36-25-35(16-20-42-21-17-35)30-12-2-1-3-13-30)39-33-37-31(40-18-14-26-8-4-6-10-28(26)23-40)22-32(38-33)41-19-15-27-9-5-7-11-29(27)24-41/h1-13,22H,14-21,23-25H2,(H2,36,37,38,39,43)
• InChIKey: OSEITMVHJWUJOT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.80
LogP ≤ 5	5.64
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-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?

The IUPAC name of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789392) is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

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

The canonical SMILES for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1.

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

The InChIKey is OSEITMVHJWUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6OS/c43-34(36-25-35(16-20-42-21-17-35)30-12-2-1-3-13-30)39-33-37-31(40-18-14-26-8-4-6-10-28(26)23-40)22-32(38-33)41-19-15-27-9-5-7-11-29(27)24-41/h1-13,22H,14-21,23-25H2,(H2,36,37,38,39,43).

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

1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 590.80 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).