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

C17H25N3OS — CID 3192014

IUPAC4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3OS/c22-17(18-13-16-7-4-12-21-16)20-10-8-19(9-11-20)14-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,18,22)
InChIKeyNMABYTXIRVVZOL-UHFFFAOYSA-N
MW319.47 g/mol
LogP1.86
Rot. Bonds4

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

4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 3192014) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID3192014
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3OS/c22-17(18-13-16-7-4-12-21-16)20-10-8-19(9-11-20)14-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,18,22)
InChIKeyNMABYTXIRVVZOL-UHFFFAOYSA-N
XLogP1.86
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.86
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-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide (CID 3192014) is 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCC1CCCO1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is NMABYTXIRVVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c22-17(18-13-16-7-4-12-21-16)20-10-8-19(9-11-20)14-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,18,22).
What are the key properties of 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide?
4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 319.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3192014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).