1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea

C22H22Cl2N6OS — CID 17089348

About 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (PubChem CID 17089348) has the molecular formula C22H22Cl2N6OS and a molecular weight of 489.43 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
• PubChem CID: 17089348
• Molecular Formula: C22H22Cl2N6OS
• Molecular Weight: 489.43 g/mol
• Exact Mass: 488.10
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
• SMILES: COc1ccc(Cl)cc1NC(=S)N/C(=N\Cc1ccc(Cl)cc1)Nc1nc(C)cc(C)n1
• InChI: InChI=1S/C22H22Cl2N6OS/c1-13-10-14(2)27-21(26-13)29-20(25-12-15-4-6-16(23)7-5-15)30-22(32)28-18-11-17(24)8-9-19(18)31-3/h4-11H,12H2,1-3H3,(H3,25,26,27,28,29,30,32)
• InChIKey: DVXKDBULVRDHAJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 83.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	5.36
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-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (CID 17089348) is 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is COc1ccc(Cl)cc1NC(=S)N/C(=N\Cc1ccc(Cl)cc1)Nc1nc(C)cc(C)n1.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?

The InChIKey is DVXKDBULVRDHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6OS/c1-13-10-14(2)27-21(26-13)29-20(25-12-15-4-6-16(23)7-5-15)30-22(32)28-18-11-17(24)8-9-19(18)31-3/h4-11H,12H2,1-3H3,(H3,25,26,27,28,29,30,32).

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?

1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea has a molecular weight of 489.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).