1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea

C22H26N4OS — CID 17263151

IUPAC1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C22H26N4OS/c1-14(27)18-2-4-19(5-3-18)23-21(28)24-20-6-7-26(25-20)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-7,15-17H,8-13H2,1H3,(H2,23,24,25,28)
InChIKeyTVPCYQCCHHTQNX-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.82
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea

1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea (PubChem CID 17263151) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea
PubChem CID17263151
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C22H26N4OS/c1-14(27)18-2-4-19(5-3-18)23-21(28)24-20-6-7-26(25-20)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-7,15-17H,8-13H2,1H3,(H2,23,24,25,28)
InChIKeyTVPCYQCCHHTQNX-UHFFFAOYSA-N
XLogP4.82
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea (CID 17263151) is 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea is CC(=O)c1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea?
The InChIKey is TVPCYQCCHHTQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-14(27)18-2-4-19(5-3-18)23-21(28)24-20-6-7-26(25-20)22-11-15-8-16(12-22)10-17(9-15)13-22/h2-7,15-17H,8-13H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea?
1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea has a molecular weight of 394.54 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea is sourced from PubChem (CID 17263151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).