3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

C19H22ClFN6S — CID 19456232

About 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19456232) has the molecular formula C19H22ClFN6S and a molecular weight of 420.95 g/mol. Its IUPAC name is 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
• PubChem CID: 19456232
• Molecular Formula: C19H22ClFN6S
• Molecular Weight: 420.95 g/mol
• Exact Mass: 420.13
• IUPAC Name: 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
• SMILES: Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)N(C)Cc1ccn(C)n1
• InChI: InChI=1S/C19H22ClFN6S/c1-12-18(22-19(28)25(3)10-14-8-9-26(4)24-14)13(2)27(23-12)11-15-16(20)6-5-7-17(15)21/h5-9H,10-11H2,1-4H3,(H,22,28)
• InChIKey: VHTQSSURSBVGQG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 50.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.95
LogP ≤ 5	3.90
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-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?

The IUPAC name of 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19456232) is 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.

What is the SMILES notation for 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?

The canonical SMILES for 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)N(C)Cc1ccn(C)n1.

What is the InChIKey of 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?

The InChIKey is VHTQSSURSBVGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6S/c1-12-18(22-19(28)25(3)10-14-8-9-26(4)24-14)13(2)27(23-12)11-15-16(20)6-5-7-17(15)21/h5-9H,10-11H2,1-4H3,(H,22,28).

What are the key properties of 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?

3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 420.95 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19456232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).