1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea

C24H27ClN6OS — CID 17089502

About 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea (PubChem CID 17089502) has the molecular formula C24H27ClN6OS and a molecular weight of 483.04 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
• PubChem CID: 17089502
• Molecular Formula: C24H27ClN6OS
• Molecular Weight: 483.04 g/mol
• Exact Mass: 482.17
• IUPAC Name: 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
• SMILES: COc1ccc(CC/N=C(\NC(=S)Nc2ccc(C)cc2Cl)Nc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C24H27ClN6OS/c1-15-5-10-21(20(25)13-15)29-24(33)31-22(30-23-27-16(2)14-17(3)28-23)26-12-11-18-6-8-19(32-4)9-7-18/h5-10,13-14H,11-12H2,1-4H3,(H3,26,27,28,29,30,31,33)
• InChIKey: SZTMDAVUOMGQLN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 83.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.04
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea?

The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea (CID 17089502) is 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea.

What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea?

The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea is COc1ccc(CC/N=C(\NC(=S)Nc2ccc(C)cc2Cl)Nc2nc(C)cc(C)n2)cc1.

What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea?

The InChIKey is SZTMDAVUOMGQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6OS/c1-15-5-10-21(20(25)13-15)29-24(33)31-22(30-23-27-16(2)14-17(3)28-23)26-12-11-18-6-8-19(32-4)9-7-18/h5-10,13-14H,11-12H2,1-4H3,(H3,26,27,28,29,30,31,33).

What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea?

1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea has a molecular weight of 483.04 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17089502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).