1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea

C31H40N6O3S — CID 98416718

About 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea

1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea (PubChem CID 98416718) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea.

Molecular Properties

• Compound Name: 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea
• PubChem CID: 98416718
• Molecular Formula: C31H40N6O3S
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.29
• IUPAC Name: 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea
• SMILES: COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=S)NC(C)C)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1
• InChI: InChI=1S/C31H40N6O3S/c1-22(2)32-31(41)37(23(3)24-10-7-6-8-11-24)21-30(38)36-17-9-16-35(18-19-36)29-15-14-27(33-34-29)26-13-12-25(39-4)20-28(26)40-5/h6-8,10-15,20,22-23H,9,16-19,21H2,1-5H3,(H,32,41)/t23-/m0/s1
• InChIKey: RPADYWGVASPGDL-QHCPKHFHSA-N
• XLogP: 4.55
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea?

The IUPAC name of 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea (CID 98416718) is 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea.

What is the SMILES notation for 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea?

The canonical SMILES for 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=S)NC(C)C)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1.

What is the InChIKey of 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea?

The InChIKey is RPADYWGVASPGDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-22(2)32-31(41)37(23(3)24-10-7-6-8-11-24)21-30(38)36-17-9-16-35(18-19-36)29-15-14-27(33-34-29)26-13-12-25(39-4)20-28(26)40-5/h6-8,10-15,20,22-23H,9,16-19,21H2,1-5H3,(H,32,41)/t23-/m0/s1.

What are the key properties of 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea?

1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea has a molecular weight of 576.77 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-[(1S)-1-phenylethyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 98416718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).