1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea

C23H24Cl2N4O3S — CID 12854690

About 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea

1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea (PubChem CID 12854690) has the molecular formula C23H24Cl2N4O3S and a molecular weight of 507.44 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea
• PubChem CID: 12854690
• Molecular Formula: C23H24Cl2N4O3S
• Molecular Weight: 507.44 g/mol
• Exact Mass: 506.09
• IUPAC Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea
• SMILES: CCNC(=S)Nc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
• InChI: InChI=1S/C23H24Cl2N4O3S/c1-2-27-22(33)28-17-4-6-18(7-5-17)30-12-19-13-31-23(32-19,14-29-10-9-26-15-29)20-8-3-16(24)11-21(20)25/h3-11,15,19H,2,12-14H2,1H3,(H2,27,28,33)
• InChIKey: BMRBPJPOLWSJRI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 69.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea?

The IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea (CID 12854690) is 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea.

What is the SMILES notation for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea?

The canonical SMILES for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea is CCNC(=S)Nc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.

What is the InChIKey of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea?

The InChIKey is BMRBPJPOLWSJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O3S/c1-2-27-22(33)28-17-4-6-18(7-5-17)30-12-19-13-31-23(32-19,14-29-10-9-26-15-29)20-8-3-16(24)11-21(20)25/h3-11,15,19H,2,12-14H2,1H3,(H2,27,28,33).

What are the key properties of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea?

1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea has a molecular weight of 507.44 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea is sourced from PubChem (CID 12854690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).