3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea

C27H32Cl2N4S — CID 46373664

About 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea

3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea (PubChem CID 46373664) has the molecular formula C27H32Cl2N4S and a molecular weight of 515.55 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea
• PubChem CID: 46373664
• Molecular Formula: C27H32Cl2N4S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 514.17
• IUPAC Name: 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea
• SMILES: Cc1c(Cl)cccc1NC(=S)N(CCCN1CCCC1)Cc1cccn1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C27H32Cl2N4S/c1-21-25(29)8-4-9-26(21)30-27(34)33(18-6-16-31-14-2-3-15-31)20-24-7-5-17-32(24)19-22-10-12-23(28)13-11-22/h4-5,7-13,17H,2-3,6,14-16,18-20H2,1H3,(H,30,34)
• InChIKey: DUVFQHDFCULGQD-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 23.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea?

The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea (CID 46373664) is 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea.

What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea?

The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea is Cc1c(Cl)cccc1NC(=S)N(CCCN1CCCC1)Cc1cccn1Cc1ccc(Cl)cc1.

What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea?

The InChIKey is DUVFQHDFCULGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4S/c1-21-25(29)8-4-9-26(21)30-27(34)33(18-6-16-31-14-2-3-15-31)20-24-7-5-17-32(24)19-22-10-12-23(28)13-11-22/h4-5,7-13,17H,2-3,6,14-16,18-20H2,1H3,(H,30,34).

What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea?

3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea has a molecular weight of 515.55 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methylphenyl)-1-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-pyrrolidin-1-ylpropyl)thiourea is sourced from PubChem (CID 46373664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).