1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea

C25H29N3O2S2 — CID 108780117

About 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea

1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea (PubChem CID 108780117) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea
• PubChem CID: 108780117
• Molecular Formula: C25H29N3O2S2
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea
• SMILES: COc1ccc(-c2csc(-c3ccc(CNC(=S)NC4CCCCC4)cc3)n2)cc1OC
• InChI: InChI=1S/C25H29N3O2S2/c1-29-22-13-12-19(14-23(22)30-2)21-16-32-24(28-21)18-10-8-17(9-11-18)15-26-25(31)27-20-6-4-3-5-7-20/h8-14,16,20H,3-7,15H2,1-2H3,(H2,26,27,31)
• InChIKey: VSBHUWDKUGHGKE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 55.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea?

The IUPAC name of 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea (CID 108780117) is 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea.

What is the SMILES notation for 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea?

The canonical SMILES for 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea is COc1ccc(-c2csc(-c3ccc(CNC(=S)NC4CCCCC4)cc3)n2)cc1OC.

What is the InChIKey of 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea?

The InChIKey is VSBHUWDKUGHGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-29-22-13-12-19(14-23(22)30-2)21-16-32-24(28-21)18-10-8-17(9-11-18)15-26-25(31)27-20-6-4-3-5-7-20/h8-14,16,20H,3-7,15H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea?

1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea has a molecular weight of 467.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]thiourea is sourced from PubChem (CID 108780117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).