4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide

C14H26N3O3S2+ — CID 9284201

IUPAC4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(C(=S)NC[C@H]3CCCO3)CC2)C1
InChIInChI=1S/C14H25N3O3S2/c18-22(19)9-3-12(11-22)16-4-6-17(7-5-16)14(21)15-10-13-2-1-8-20-13/h12-13H,1-11H2,(H,15,21)/p+1/t12-,13-/m1/s1
InChIKeyBULQWDUDGPHGMZ-CHWSQXEVSA-O
MW348.51 g/mol
LogP-1.57
Rot. Bonds3

About 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide

4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 9284201) has the molecular formula C14H26N3O3S2+ and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
PubChem CID9284201
Molecular FormulaC14H26N3O3S2+
Molecular Weight348.51 g/mol
Exact Mass348.14
IUPAC Name4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
SMILESO=S1(=O)CC[C@@H]([NH+]2CCN(C(=S)NC[C@H]3CCCO3)CC2)C1
InChIInChI=1S/C14H25N3O3S2/c18-22(19)9-3-12(11-22)16-4-6-17(7-5-16)14(21)15-10-13-2-1-8-20-13/h12-13H,1-11H2,(H,15,21)/p+1/t12-,13-/m1/s1
InChIKeyBULQWDUDGPHGMZ-CHWSQXEVSA-O
XLogP-1.57
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide (CID 9284201) is 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide is O=S1(=O)CC[C@@H]([NH+]2CCN(C(=S)NC[C@H]3CCCO3)CC2)C1.
What is the InChIKey of 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is BULQWDUDGPHGMZ-CHWSQXEVSA-O. The full InChI is InChI=1S/C14H25N3O3S2/c18-22(19)9-3-12(11-22)16-4-6-17(7-5-16)14(21)15-10-13-2-1-8-20-13/h12-13H,1-11H2,(H,15,21)/p+1/t12-,13-/m1/s1.
What are the key properties of 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 348.51 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9284201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).