1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C21H27ClN6S — CID 19344624

About 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19344624) has the molecular formula C21H27ClN6S and a molecular weight of 431.01 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
• PubChem CID: 19344624
• Molecular Formula: C21H27ClN6S
• Molecular Weight: 431.01 g/mol
• Exact Mass: 430.17
• IUPAC Name: 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
• SMILES: Cc1cc(C)n(CCCNC(=S)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)n1
• InChI: InChI=1S/C21H27ClN6S/c1-14-11-15(2)27(25-14)10-6-9-23-21(29)24-20-16(3)26-28(17(20)4)13-18-7-5-8-19(22)12-18/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H2,23,24,29)
• InChIKey: SFMGRXOXXKNKLF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.01
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?

The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19344624) is 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?

The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)n1.

What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?

The InChIKey is SFMGRXOXXKNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6S/c1-14-11-15(2)27(25-14)10-6-9-23-21(29)24-20-16(3)26-28(17(20)4)13-18-7-5-8-19(22)12-18/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H2,23,24,29).

What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?

1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 431.01 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19344624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).