3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea

C18H20BrClN6S — CID 19454139

About 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea

3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea (PubChem CID 19454139) has the molecular formula C18H20BrClN6S and a molecular weight of 467.82 g/mol. Its IUPAC name is 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea.

Molecular Properties

• Compound Name: 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
• PubChem CID: 19454139
• Molecular Formula: C18H20BrClN6S
• Molecular Weight: 467.82 g/mol
• Exact Mass: 466.03
• IUPAC Name: 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
• SMILES: Cc1c(CN(C)C(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)cnn1C
• InChI: InChI=1S/C18H20BrClN6S/c1-12-14(8-21-25(12)3)9-24(2)18(27)22-17-15(19)11-26(23-17)10-13-6-4-5-7-16(13)20/h4-8,11H,9-10H2,1-3H3,(H,22,23,27)
• InChIKey: NYZZWEQUKQTBIP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 50.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.82
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?

The IUPAC name of 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea (CID 19454139) is 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea.

What is the SMILES notation for 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?

The canonical SMILES for 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea is Cc1c(CN(C)C(=S)Nc2nn(Cc3ccccc3Cl)cc2Br)cnn1C.

What is the InChIKey of 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?

The InChIKey is NYZZWEQUKQTBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN6S/c1-12-14(8-21-25(12)3)9-24(2)18(27)22-17-15(19)11-26(23-17)10-13-6-4-5-7-16(13)20/h4-8,11H,9-10H2,1-3H3,(H,22,23,27).

What are the key properties of 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea?

3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea has a molecular weight of 467.82 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19454139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).