1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea

C23H29Cl2N5OS — CID 100790039

About 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea

1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 100790039) has the molecular formula C23H29Cl2N5OS and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
• PubChem CID: 100790039
• Molecular Formula: C23H29Cl2N5OS
• Molecular Weight: 494.49 g/mol
• Exact Mass: 493.15
• IUPAC Name: 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea
• SMILES: S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1
• InChI: InChI=1S/C23H29Cl2N5OS/c24-18-7-5-6-17(14-18)23(8-12-31-13-9-23)16-26-22(32)29-21-27-19(25)15-20(28-21)30-10-3-1-2-4-11-30/h5-7,14-15H,1-4,8-13,16H2,(H2,26,27,28,29,32)
• InChIKey: FSABFDRBDXKMIN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	5.20
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-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea (CID 100790039) is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea is S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(Cl)cc(N2CCCCCC2)n1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea?

The InChIKey is FSABFDRBDXKMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5OS/c24-18-7-5-6-17(14-18)23(8-12-31-13-9-23)16-26-22(32)29-21-27-19(25)15-20(28-21)30-10-3-1-2-4-11-30/h5-7,14-15H,1-4,8-13,16H2,(H2,26,27,28,29,32).

What are the key properties of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea?

1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 494.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 100790039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).