N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide

C22H29N3O2S — CID 4642088

IUPACN-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccccc2O)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O2S/c26-19-4-2-1-3-18(19)24-5-7-25(8-6-24)21(28)23-20(27)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,26H,5-14H2,(H,23,27,28)
InChIKeyOAMFNOAXQJYLHE-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.13
Rot. Bonds2

About N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide

N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide (PubChem CID 4642088) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
PubChem CID4642088
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccccc2O)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O2S/c26-19-4-2-1-3-18(19)24-5-7-25(8-6-24)21(28)23-20(27)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,26H,5-14H2,(H,23,27,28)
InChIKeyOAMFNOAXQJYLHE-UHFFFAOYSA-N
XLogP3.13
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 4658353
N-[(4-hydroxyphenyl)-methylcarbamothioyl]adamantane-1-carboxamide
CID 3436612
N-[(4-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 4472797
N-[(2-hydroxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787545
N-[[4-(2-ethoxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]-1-adamantanecarboxamide
CID 4245719
1-Adamantyl-[4-[2-hydroxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 172470028
1-Adamantyl-[4-(5-fluoro-2-hydroxyphenyl)piperazin-1-yl]methanone
CID 172471713
1-Adamantyl-[4-(2-hydroxy-5-methylphenyl)piperazin-1-yl]methanone
CID 172471876
N-[(2-hydroxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2420738
2-(1-adamantyl)-N-[2-[4-(4,5-difluoro-2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 156403195
2-fluoro-N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]benzamide
CID 2379059
N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]cyclopropanecarboxamide
CID 2409068

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide (CID 4642088) is N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide is O=C(NC(=S)N1CCN(c2ccccc2O)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The InChIKey is OAMFNOAXQJYLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c26-19-4-2-1-3-18(19)24-5-7-25(8-6-24)21(28)23-20(27)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,26H,5-14H2,(H,23,27,28).
What are the key properties of N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 4642088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).