4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide

C16H21N3O2S — CID 2910510

IUPAC4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C16H21N3O2S/c20-15(14-7-4-12-21-14)18-8-10-19(11-9-18)16(22)17-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,22)
InChIKeyRDTKMURVAJGERR-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.71
Rot. Bonds2

About 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide

4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 2910510) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID2910510
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C16H21N3O2S/c20-15(14-7-4-12-21-14)18-8-10-19(11-9-18)16(22)17-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,22)
InChIKeyRDTKMURVAJGERR-UHFFFAOYSA-N
XLogP1.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
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-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide (CID 2910510) is 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide is O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is RDTKMURVAJGERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c20-15(14-7-4-12-21-14)18-8-10-19(11-9-18)16(22)17-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,22).
What are the key properties of 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide?
4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 319.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolane-2-carbonyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 2910510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).