O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate

C17H25N3O3S — CID 174422223

IUPACO-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
SMILESCCC(C)NC(=O)Oc1ccc(COC(=S)N2CCNCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-3-13(2)19-16(21)23-15-6-4-14(5-7-15)12-22-17(24)20-10-8-18-9-11-20/h4-7,13,18H,3,8-12H2,1-2H3,(H,19,21)
InChIKeyIOCVGPQHRSIYIH-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.28
Rot. Bonds5

About O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate

O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate (PubChem CID 174422223) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate.

Molecular Properties

Compound NameO-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
PubChem CID174422223
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC NameO-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
SMILESCCC(C)NC(=O)Oc1ccc(COC(=S)N2CCNCC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-3-13(2)19-16(21)23-15-6-4-14(5-7-15)12-22-17(24)20-10-8-18-9-11-20/h4-7,13,18H,3,8-12H2,1-2H3,(H,19,21)
InChIKeyIOCVGPQHRSIYIH-UHFFFAOYSA-N
XLogP2.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
The IUPAC name of O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate (CID 174422223) is O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate.
What is the SMILES notation for O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
The canonical SMILES for O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate is CCC(C)NC(=O)Oc1ccc(COC(=S)N2CCNCC2)cc1.
What is the InChIKey of O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
The InChIKey is IOCVGPQHRSIYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-13(2)19-16(21)23-15-6-4-14(5-7-15)12-22-17(24)20-10-8-18-9-11-20/h4-7,13,18H,3,8-12H2,1-2H3,(H,19,21).
What are the key properties of O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate?
O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate has a molecular weight of 351.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-(butan-2-ylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate is sourced from PubChem (CID 174422223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).