1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea

C22H27ClN8S2 — CID 17090256

About 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea

1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea (PubChem CID 17090256) has the molecular formula C22H27ClN8S2 and a molecular weight of 503.10 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
• PubChem CID: 17090256
• Molecular Formula: C22H27ClN8S2
• Molecular Weight: 503.10 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
• SMILES: Cc1ccc(NC(=S)N/C(=N\CCSCc2nc[nH]c2C)Nc2nc(C)cc(C)n2)c(Cl)c1
• InChI: InChI=1S/C22H27ClN8S2/c1-13-5-6-18(17(23)9-13)29-22(32)31-20(30-21-27-14(2)10-15(3)28-21)24-7-8-33-11-19-16(4)25-12-26-19/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,25,26)(H3,24,27,28,29,30,31,32)
• InChIKey: YODVCUKUQPAJDY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 102.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.10
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?

The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea (CID 17090256) is 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea.

What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?

The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea is Cc1ccc(NC(=S)N/C(=N\CCSCc2nc[nH]c2C)Nc2nc(C)cc(C)n2)c(Cl)c1.

What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?

The InChIKey is YODVCUKUQPAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8S2/c1-13-5-6-18(17(23)9-13)29-22(32)31-20(30-21-27-14(2)10-15(3)28-21)24-7-8-33-11-19-16(4)25-12-26-19/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,25,26)(H3,24,27,28,29,30,31,32).

What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea?

1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea has a molecular weight of 503.10 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17090256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).