4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

C19H23N3OS — CID 17374145

IUPAC4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H23N3OS/c1-15-6-8-16(9-7-15)14-20-19(24)22-12-10-21(11-13-22)17-4-2-3-5-18(17)23/h2-9,23H,10-14H2,1H3,(H,20,24)
InChIKeyONRQENNWJGYWFU-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.90
Rot. Bonds3

About 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 17374145) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID17374145
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H23N3OS/c1-15-6-8-16(9-7-15)14-20-19(24)22-12-10-21(11-13-22)17-4-2-3-5-18(17)23/h2-9,23H,10-14H2,1H3,(H,20,24)
InChIKeyONRQENNWJGYWFU-UHFFFAOYSA-N
XLogP2.90
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 17450172
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470249
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 87003296
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184432
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
4-(2-hydroxyphenyl)-N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111184400
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184554
N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707538

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (CID 17374145) is 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1ccc(CNC(=S)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is ONRQENNWJGYWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-15-6-8-16(9-7-15)14-20-19(24)22-12-10-21(11-13-22)17-4-2-3-5-18(17)23/h2-9,23H,10-14H2,1H3,(H,20,24).
What are the key properties of 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 17374145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).