4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide

C15H23N3OS — CID 3246314

IUPAC4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide
SMILESCC(C)(CO)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H23N3OS/c1-15(2,12-19)18-10-8-17(9-11-18)14(20)16-13-6-4-3-5-7-13/h3-7,19H,8-12H2,1-2H3,(H,16,20)
InChIKeyAXMCECNEBNXCQG-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.77
Rot. Bonds3

About 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide

4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 3246314) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide
PubChem CID3246314
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide
SMILESCC(C)(CO)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H23N3OS/c1-15(2,12-19)18-10-8-17(9-11-18)14(20)16-13-6-4-3-5-7-13/h3-7,19H,8-12H2,1-2H3,(H,16,20)
InChIKeyAXMCECNEBNXCQG-UHFFFAOYSA-N
XLogP1.77
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide (CID 3246314) is 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide is CC(C)(CO)N1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is AXMCECNEBNXCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-15(2,12-19)18-10-8-17(9-11-18)14(20)16-13-6-4-3-5-7-13/h3-7,19H,8-12H2,1-2H3,(H,16,20).
What are the key properties of 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide?
4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylpropan-2-yl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 3246314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).