1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea

C29H32N4OS — CID 137070418

About 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea

1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea (PubChem CID 137070418) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea.

Molecular Properties

• Compound Name: 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
• PubChem CID: 137070418
• Molecular Formula: C29H32N4OS
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.23
• IUPAC Name: 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
• SMILES: Cc1[nH]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C=NC(=S)NCc1ccccc1
• InChI: InChI=1S/C29H32N4OS/c1-19-26(18-31-28(35)30-17-20-5-3-2-4-6-20)27(34)33(32-19)25-9-7-24(8-10-25)29-14-21-11-22(15-29)13-23(12-21)16-29/h2-10,18,21-23,32H,11-17H2,1H3,(H,30,35)
• InChIKey: UGCABHLNKWQJFH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 62.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea?

The IUPAC name of 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea (CID 137070418) is 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea.

What is the SMILES notation for 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea?

The canonical SMILES for 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea is Cc1[nH]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C=NC(=S)NCc1ccccc1.

What is the InChIKey of 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea?

The InChIKey is UGCABHLNKWQJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-19-26(18-31-28(35)30-17-20-5-3-2-4-6-20)27(34)33(32-19)25-9-7-24(8-10-25)29-14-21-11-22(15-29)13-23(12-21)16-29/h2-10,18,21-23,32H,11-17H2,1H3,(H,30,35).

What are the key properties of 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea?

1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea has a molecular weight of 484.67 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea is sourced from PubChem (CID 137070418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).