1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea

C23H30N4O2S — CID 9176269

About 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea (PubChem CID 9176269) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea
• PubChem CID: 9176269
• Molecular Formula: C23H30N4O2S
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.21
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea
• SMILES: COc1ccc(CNC(=S)N/N=C(/C)c2ccc(OC)c(CN3CCCC3)c2)cc1
• InChI: InChI=1S/C23H30N4O2S/c1-17(25-26-23(30)24-15-18-6-9-21(28-2)10-7-18)19-8-11-22(29-3)20(14-19)16-27-12-4-5-13-27/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H2,24,26,30)/b25-17-
• InChIKey: SHQHNMQXDHABOF-UQQQWYQISA-N
• XLogP: 3.69
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea (CID 9176269) is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea is COc1ccc(CNC(=S)N/N=C(/C)c2ccc(OC)c(CN3CCCC3)c2)cc1.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea?

The InChIKey is SHQHNMQXDHABOF-UQQQWYQISA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-17(25-26-23(30)24-15-18-6-9-21(28-2)10-7-18)19-8-11-22(29-3)20(14-19)16-27-12-4-5-13-27/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H2,24,26,30)/b25-17-.

What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea?

1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea has a molecular weight of 426.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 9176269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).