N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide

C24H26N4OS — CID 100569882

IUPACN-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
SMILESOc1cccc(CN2CCN(C(=S)Nc3ccc(Nc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C24H26N4OS/c29-23-8-4-5-19(17-23)18-27-13-15-28(16-14-27)24(30)26-22-11-9-21(10-12-22)25-20-6-2-1-3-7-20/h1-12,17,25,29H,13-16,18H2,(H,26,30)
InChIKeyZYXIHPUBHPPCOW-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.65
Rot. Bonds5

About N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide

N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 100569882) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID100569882
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
SMILESOc1cccc(CN2CCN(C(=S)Nc3ccc(Nc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C24H26N4OS/c29-23-8-4-5-19(17-23)18-27-13-15-28(16-14-27)24(30)26-22-11-9-21(10-12-22)25-20-6-2-1-3-7-20/h1-12,17,25,29H,13-16,18H2,(H,26,30)
InChIKeyZYXIHPUBHPPCOW-UHFFFAOYSA-N
XLogP4.65
TPSA50.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 100570111
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355
N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 2957070

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide (CID 100569882) is N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide is Oc1cccc(CN2CCN(C(=S)Nc3ccc(Nc4ccccc4)cc3)CC2)c1.
What is the InChIKey of N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is ZYXIHPUBHPPCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c29-23-8-4-5-19(17-23)18-27-13-15-28(16-14-27)24(30)26-22-11-9-21(10-12-22)25-20-6-2-1-3-7-20/h1-12,17,25,29H,13-16,18H2,(H,26,30).
What are the key properties of N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 418.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 100569882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).