benzyl formate;piperazine-1-carbothioamide

C13H19N3O2S — CID 157433611

IUPACbenzyl formate;piperazine-1-carbothioamide
SMILESNC(=S)N1CCNCC1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C5H11N3S/c9-7-10-6-8-4-2-1-3-5-8;6-5(9)8-3-1-7-2-4-8/h1-5,7H,6H2;7H,1-4H2,(H2,6,9)
InChIKeyBQVIYQJCCKZHBK-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.49
Rot. Bonds3

About benzyl formate;piperazine-1-carbothioamide

benzyl formate;piperazine-1-carbothioamide (PubChem CID 157433611) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is benzyl formate;piperazine-1-carbothioamide.

Molecular Properties

Compound Namebenzyl formate;piperazine-1-carbothioamide
PubChem CID157433611
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namebenzyl formate;piperazine-1-carbothioamide
SMILESNC(=S)N1CCNCC1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C5H11N3S/c9-7-10-6-8-4-2-1-3-5-8;6-5(9)8-3-1-7-2-4-8/h1-5,7H,6H2;7H,1-4H2,(H2,6,9)
InChIKeyBQVIYQJCCKZHBK-UHFFFAOYSA-N
XLogP0.49
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl formate;piperidin-3-yl(pyrrolidin-1-yl)methanone
CID 142544964
benzyl formate;2-methylazetidine
CID 159394402
benzyl formate;pyrrolidin-1-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 174487902
benzyl formate;piperidin-3-ylhydrazine
CID 174774253
benzyl formate;1-methylpyrrolidine;2-oxopropanal
CID 142105796
benzyl 4-(piperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 66773233
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
benzyl formate;ethane;4-fluoro-1-methylpiperidine
CID 143937887

Frequently Asked Questions

What is the IUPAC name of benzyl formate;piperazine-1-carbothioamide?
The IUPAC name of benzyl formate;piperazine-1-carbothioamide (CID 157433611) is benzyl formate;piperazine-1-carbothioamide.
What is the SMILES notation for benzyl formate;piperazine-1-carbothioamide?
The canonical SMILES for benzyl formate;piperazine-1-carbothioamide is NC(=S)N1CCNCC1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;piperazine-1-carbothioamide?
The InChIKey is BQVIYQJCCKZHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C5H11N3S/c9-7-10-6-8-4-2-1-3-5-8;6-5(9)8-3-1-7-2-4-8/h1-5,7H,6H2;7H,1-4H2,(H2,6,9).
What are the key properties of benzyl formate;piperazine-1-carbothioamide?
benzyl formate;piperazine-1-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;piperazine-1-carbothioamide is sourced from PubChem (CID 157433611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).