benzyl 4-propanethioylpiperazine-1-carboxylate

C15H20N2O2S — CID 123985918

IUPACbenzyl 4-propanethioylpiperazine-1-carboxylate
SMILESCCC(=S)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2S/c1-2-14(20)16-8-10-17(11-9-16)15(18)19-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyDTGNFOZATLMBAU-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.68
Rot. Bonds3

About benzyl 4-propanethioylpiperazine-1-carboxylate

benzyl 4-propanethioylpiperazine-1-carboxylate (PubChem CID 123985918) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is benzyl 4-propanethioylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-propanethioylpiperazine-1-carboxylate
PubChem CID123985918
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Namebenzyl 4-propanethioylpiperazine-1-carboxylate
SMILESCCC(=S)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2S/c1-2-14(20)16-8-10-17(11-9-16)15(18)19-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyDTGNFOZATLMBAU-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166

Frequently Asked Questions

What is the IUPAC name of benzyl 4-propanethioylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-propanethioylpiperazine-1-carboxylate (CID 123985918) is benzyl 4-propanethioylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-propanethioylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-propanethioylpiperazine-1-carboxylate is CCC(=S)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-propanethioylpiperazine-1-carboxylate?
The InChIKey is DTGNFOZATLMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-14(20)16-8-10-17(11-9-16)15(18)19-12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of benzyl 4-propanethioylpiperazine-1-carboxylate?
benzyl 4-propanethioylpiperazine-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-propanethioylpiperazine-1-carboxylate is sourced from PubChem (CID 123985918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).