1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

C21H21ClN4S — CID 46372139

About 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea

1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 46372139) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
• PubChem CID: 46372139
• Molecular Formula: C21H21ClN4S
• Molecular Weight: 396.95 g/mol
• Exact Mass: 396.12
• IUPAC Name: 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
• SMILES: Cc1ccc(C)c(NC(=S)N/N=C/c2cccn2Cc2ccccc2Cl)c1
• InChI: InChI=1S/C21H21ClN4S/c1-15-9-10-16(2)20(12-15)24-21(27)25-23-13-18-7-5-11-26(18)14-17-6-3-4-8-19(17)22/h3-13H,14H2,1-2H3,(H2,24,25,27)/b23-13+
• InChIKey: MWLDURPPZJYYFM-YDZHTSKRSA-N
• XLogP: 5.13
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.95
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

The IUPAC name of 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea (CID 46372139) is 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea.

What is the SMILES notation for 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

The canonical SMILES for 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)N/N=C/c2cccn2Cc2ccccc2Cl)c1.

What is the InChIKey of 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

The InChIKey is MWLDURPPZJYYFM-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21ClN4S/c1-15-9-10-16(2)20(12-15)24-21(27)25-23-13-18-7-5-11-26(18)14-17-6-3-4-8-19(17)22/h3-13H,14H2,1-2H3,(H2,24,25,27)/b23-13+.

What are the key properties of 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea?

1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 396.95 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 46372139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).