1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea

C24H21ClN4O2S — CID 4124725

About 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea

1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea (PubChem CID 4124725) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
• PubChem CID: 4124725
• Molecular Formula: C24H21ClN4O2S
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.11
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
• SMILES: COc1ccc(NC(=S)/N=N/c2c(O)n(Cc3cccc(C)c3)c3ccccc23)cc1Cl
• InChI: InChI=1S/C24H21ClN4O2S/c1-15-6-5-7-16(12-15)14-29-20-9-4-3-8-18(20)22(23(29)30)27-28-24(32)26-17-10-11-21(31-2)19(25)13-17/h3-13,30H,14H2,1-2H3,(H,26,32)/b28-27+
• InChIKey: CNCFIXUQIGFJBN-BYYHNAKLSA-N
• XLogP: 6.85
• TPSA: 71.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea (CID 4124725) is 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea is COc1ccc(NC(=S)/N=N/c2c(O)n(Cc3cccc(C)c3)c3ccccc23)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea?

The InChIKey is CNCFIXUQIGFJBN-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-15-6-5-7-16(12-15)14-29-20-9-4-3-8-18(20)22(23(29)30)27-28-24(32)26-17-10-11-21(31-2)19(25)13-17/h3-13,30H,14H2,1-2H3,(H,26,32)/b28-27+.

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea?

1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea has a molecular weight of 464.98 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea is sourced from PubChem (CID 4124725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).