1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea

C32H33N5O4S2 — CID 10167909

About 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea

1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea (PubChem CID 10167909) has the molecular formula C32H33N5O4S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea
• PubChem CID: 10167909
• Molecular Formula: C32H33N5O4S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.20
• IUPAC Name: 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea
• SMILES: Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=S)NC4CCCCC4)cc3)cc21
• InChI: InChI=1S/C32H33N5O4S2/c1-37-27-18-25(41-24-13-9-22(10-14-24)34-31(42)33-21-5-3-2-4-6-21)15-16-26(27)35-29(37)19-40-23-11-7-20(8-12-23)17-28-30(38)36-32(39)43-28/h7-16,18,21,28H,2-6,17,19H2,1H3,(H2,33,34,42)(H,36,38,39)
• InChIKey: KOYFXBYRJOCIEF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea?

The IUPAC name of 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea (CID 10167909) is 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea.

What is the SMILES notation for 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea?

The canonical SMILES for 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=S)NC4CCCCC4)cc3)cc21.

What is the InChIKey of 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea?

The InChIKey is KOYFXBYRJOCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S2/c1-37-27-18-25(41-24-13-9-22(10-14-24)34-31(42)33-21-5-3-2-4-6-21)15-16-26(27)35-29(37)19-40-23-11-7-20(8-12-23)17-28-30(38)36-32(39)43-28/h7-16,18,21,28H,2-6,17,19H2,1H3,(H2,33,34,42)(H,36,38,39).

What are the key properties of 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea?

1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea has a molecular weight of 615.78 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]thiourea is sourced from PubChem (CID 10167909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).