1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea

C21H18BrClN6S — CID 19343480

About 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19343480) has the molecular formula C21H18BrClN6S and a molecular weight of 501.84 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19343480
• Molecular Formula: C21H18BrClN6S
• Molecular Weight: 501.84 g/mol
• Exact Mass: 500.02
• IUPAC Name: 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: S=C(Nc1cnn(Cc2ccc(Br)cc2)c1)Nc1ccn(Cc2ccccc2Cl)n1
• InChI: InChI=1S/C21H18BrClN6S/c22-17-7-5-15(6-8-17)12-29-14-18(11-24-29)25-21(30)26-20-9-10-28(27-20)13-16-3-1-2-4-19(16)23/h1-11,14H,12-13H2,(H2,25,26,27,30)
• InChIKey: RKVRRBGCFKJJIP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.84
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19343480) is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea is S=C(Nc1cnn(Cc2ccc(Br)cc2)c1)Nc1ccn(Cc2ccccc2Cl)n1.

What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?

The InChIKey is RKVRRBGCFKJJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN6S/c22-17-7-5-15(6-8-17)12-29-14-18(11-24-29)25-21(30)26-20-9-10-28(27-20)13-16-3-1-2-4-19(16)23/h1-11,14H,12-13H2,(H2,25,26,27,30).

What are the key properties of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 501.84 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19343480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).