4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide

C18H25N3O2S — CID 2957974

IUPAC4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C18H25N3O2S/c1-14(22)15-4-6-16(7-5-15)20-8-10-21(11-9-20)18(24)19-13-17-3-2-12-23-17/h4-7,17H,2-3,8-13H2,1H3,(H,19,24)
InChIKeyDGQYDYZDUQHPDR-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.06
Rot. Bonds4

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

4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 2957974) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID2957974
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C18H25N3O2S/c1-14(22)15-4-6-16(7-5-15)20-8-10-21(11-9-20)18(24)19-13-17-3-2-12-23-17/h4-7,17H,2-3,8-13H2,1H3,(H,19,24)
InChIKeyDGQYDYZDUQHPDR-UHFFFAOYSA-N
XLogP2.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
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)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582
N-[[(2S)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812050
N-[[(2R)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812051
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
N-(oxolan-2-ylmethyl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113105588
2-oxo-N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 108507662
3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium
CID 2451088
N-(oxolan-2-ylmethyl)-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109045596
N-[[(2R)-oxan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 95592894

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 2957974) is 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is CC(=O)c1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is DGQYDYZDUQHPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14(22)15-4-6-16(7-5-15)20-8-10-21(11-9-20)18(24)19-13-17-3-2-12-23-17/h4-7,17H,2-3,8-13H2,1H3,(H,19,24).
What are the key properties of 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 347.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2957974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).