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

C16H23N3O2S — CID 17374236

IUPAC4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESOc1cccc(N2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C16H23N3O2S/c20-14-4-1-3-13(11-14)18-6-8-19(9-7-18)16(22)17-12-15-5-2-10-21-15/h1,3-4,11,15,20H,2,5-10,12H2,(H,17,22)
InChIKeyAIQZDUUDSZUWJA-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.57
Rot. Bonds3

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

4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 17374236) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID17374236
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESOc1cccc(N2CCN(C(=S)NCC3CCCO3)CC2)c1
InChIInChI=1S/C16H23N3O2S/c20-14-4-1-3-13(11-14)18-6-8-19(9-7-18)16(22)17-12-15-5-2-10-21-15/h1,3-4,11,15,20H,2,5-10,12H2,(H,17,22)
InChIKeyAIQZDUUDSZUWJA-UHFFFAOYSA-N
XLogP1.57
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.57
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-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
2-oxo-N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 108507662
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108960037
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 108973265
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
N-(oxolan-2-ylmethyl)-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109045596

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 17374236) is 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is Oc1cccc(N2CCN(C(=S)NCC3CCCO3)CC2)c1.
What is the InChIKey of 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is AIQZDUUDSZUWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-14-4-1-3-13(11-14)18-6-8-19(9-7-18)16(22)17-12-15-5-2-10-21-15/h1,3-4,11,15,20H,2,5-10,12H2,(H,17,22).
What are the key properties of 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 321.45 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17374236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).