1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea

C29H34N4O4S — CID 89226376

About 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea

1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea (PubChem CID 89226376) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea
• PubChem CID: 89226376
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea
• SMILES: C=CCOc1cc(OCC=C)c(C(=O)NNC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#CC
• InChI: InChI=1S/C29H34N4O4S/c1-4-7-8-23-19-25(27(37-16-6-3)20-26(23)36-15-5-2)28(34)31-32-29(38)30-24-11-9-22(10-12-24)21-33-13-17-35-18-14-33/h5-6,9-12,19-20H,2-3,8,13-18,21H2,1H3,(H,31,34)(H2,30,32,38)
• InChIKey: XCJUKNOMUJXTEK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 84.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea?

The IUPAC name of 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea (CID 89226376) is 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea.

What is the SMILES notation for 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea?

The canonical SMILES for 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea is C=CCOc1cc(OCC=C)c(C(=O)NNC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1CC#CC.

What is the InChIKey of 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea?

The InChIKey is XCJUKNOMUJXTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-4-7-8-23-19-25(27(37-16-6-3)20-26(23)36-15-5-2)28(34)31-32-29(38)30-24-11-9-22(10-12-24)21-33-13-17-35-18-14-33/h5-6,9-12,19-20H,2-3,8,13-18,21H2,1H3,(H,31,34)(H2,30,32,38).

What are the key properties of 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea?

1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea has a molecular weight of 534.68 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-but-2-ynyl-2,4-bis(prop-2-enoxy)benzoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]thiourea is sourced from PubChem (CID 89226376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).