methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate

C14H25N3O4S2 — CID 9284238

IUPACmethyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate
SMILESCOC(=O)CCCNC(=S)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H25N3O4S2/c1-21-13(18)3-2-5-15-14(22)17-8-6-16(7-9-17)12-4-10-23(19,20)11-12/h12H,2-11H2,1H3,(H,15,22)/t12-/m1/s1
InChIKeyUJVGJEHLWIMSRU-GFCCVEGCSA-N
MW363.51 g/mol
LogP-0.38
Rot. Bonds5

About methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate

methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate (PubChem CID 9284238) has the molecular formula C14H25N3O4S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate
PubChem CID9284238
Molecular FormulaC14H25N3O4S2
Molecular Weight363.51 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate
SMILESCOC(=O)CCCNC(=S)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H25N3O4S2/c1-21-13(18)3-2-5-15-14(22)17-8-6-16(7-9-17)12-4-10-23(19,20)11-12/h12H,2-11H2,1H3,(H,15,22)/t12-/m1/s1
InChIKeyUJVGJEHLWIMSRU-GFCCVEGCSA-N
XLogP-0.38
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate?
The IUPAC name of methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate (CID 9284238) is methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate is COC(=O)CCCNC(=S)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate?
The InChIKey is UJVGJEHLWIMSRU-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H25N3O4S2/c1-21-13(18)3-2-5-15-14(22)17-8-6-16(7-9-17)12-4-10-23(19,20)11-12/h12H,2-11H2,1H3,(H,15,22)/t12-/m1/s1.
What are the key properties of methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate?
methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate has a molecular weight of 363.51 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioyl]amino]butanoate is sourced from PubChem (CID 9284238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).