N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

C18H21N3OS — CID 2105702

IUPACN-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c22-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(23)19-14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,19,23)
InChIKeyILQJOZHUJMFHCU-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.59
Rot. Bonds3

About N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 2105702) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID2105702
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c22-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(23)19-14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,19,23)
InChIKeyILQJOZHUJMFHCU-UHFFFAOYSA-N
XLogP2.59
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.59
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

4-(Benzylamino)phenol
CID 7637
N-benzyl-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 714479
Phenol, p-(dibenzylamino)-
CID 81978
Phenol, 4-[(phenylmethyl)amino]-, hydrochloride (1:1)
CID 16738613
4-(4-methoxyphenyl)-N-(4-methylbenzyl)-1-piperazinecarbothioamide
CID 2211141
N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2954873
4-(4-hydroxyphenyl)-N-(2-phenylethyl)-1-piperazinecarbothioamide
CID 714480
N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 754097
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-ethoxyphenyl)thiourea
CID 16193640
4-(4-Benzylpiperazin-1-yl)phenol
CID 8690650
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(4-methoxy-phenyl)-thiourea
CID 10045515
4-benzyl-N-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 68341722

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (CID 2105702) is N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is ILQJOZHUJMFHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(23)19-14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,19,23).
What are the key properties of N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 327.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2105702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).