1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea

C29H41N5O2S2 — CID 20679496

About 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea

1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea (PubChem CID 20679496) has the molecular formula C29H41N5O2S2 and a molecular weight of 555.81 g/mol. Its IUPAC name is 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea.

Molecular Properties

• Compound Name: 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea
• PubChem CID: 20679496
• Molecular Formula: C29H41N5O2S2
• Molecular Weight: 555.81 g/mol
• Exact Mass: 555.27
• IUPAC Name: 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(Sc3cccc(C)c3)ns2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C29H41N5O2S2/c1-8-28(4,5)21-14-15-24(23(19-21)29(6,7)9-2)36-17-11-16-30-25(35)32-33-26-31-27(34-38-26)37-22-13-10-12-20(3)18-22/h10,12-15,18-19H,8-9,11,16-17H2,1-7H3,(H2,30,32,35)(H,31,33,34)
• InChIKey: HDGPCVBWDIHVHV-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea?

The IUPAC name of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea (CID 20679496) is 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea.

What is the SMILES notation for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea?

The canonical SMILES for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea is CCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(Sc3cccc(C)c3)ns2)c(C(C)(C)CC)c1.

What is the InChIKey of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea?

The InChIKey is HDGPCVBWDIHVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2S2/c1-8-28(4,5)21-14-15-24(23(19-21)29(6,7)9-2)36-17-11-16-30-25(35)32-33-26-31-27(34-38-26)37-22-13-10-12-20(3)18-22/h10,12-15,18-19H,8-9,11,16-17H2,1-7H3,(H2,30,32,35)(H,31,33,34).

What are the key properties of 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea?

1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea has a molecular weight of 555.81 g/mol, XLogP of 7.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[3-(3-methylphenyl)sulfanyl-1,2,4-thiadiazol-5-yl]amino]urea is sourced from PubChem (CID 20679496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).