4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C17H25N3O2S — CID 133185630

IUPAC4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESOc1cccc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C17H25N3O2S/c21-15-4-1-3-14(11-15)13-19-6-8-20(9-7-19)17(23)18-12-16-5-2-10-22-16/h1,3-4,11,16,21H,2,5-10,12-13H2,(H,18,23)
InChIKeyKNDOXHPAHOMWCS-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.56
Rot. Bonds4

About 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 133185630) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID133185630
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESOc1cccc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C17H25N3O2S/c21-15-4-1-3-14(11-15)13-19-6-8-20(9-7-19)17(23)18-12-16-5-2-10-22-16/h1,3-4,11,16,21H,2,5-10,12-13H2,(H,18,23)
InChIKeyKNDOXHPAHOMWCS-UHFFFAOYSA-N
XLogP1.56
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.56
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

4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
CID 100570939
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
3-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 109015843
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138599
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17269940
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92987604

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 133185630) is 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is Oc1cccc(CN2CCN(C(=S)NCC3CCCO3)CC2)c1.
What is the InChIKey of 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is KNDOXHPAHOMWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c21-15-4-1-3-14(11-15)13-19-6-8-20(9-7-19)17(23)18-12-16-5-2-10-22-16/h1,3-4,11,16,21H,2,5-10,12-13H2,(H,18,23).
What are the key properties of 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 335.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 133185630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).