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

C14H25N3O3S2 — CID 9284206

IUPAC4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESO=S1(=O)CC[C@H](N2CCN(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)/t12-,13+/m0/s1
InChIKeyBULQWDUDGPHGMZ-QWHCGFSZSA-N
MW347.51 g/mol
LogP-0.16
Rot. Bonds3

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

4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (PubChem CID 9284206) has the molecular formula C14H25N3O3S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
PubChem CID9284206
Molecular FormulaC14H25N3O3S2
Molecular Weight347.51 g/mol
Exact Mass347.13
IUPAC Name4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESO=S1(=O)CC[C@H](N2CCN(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)/t12-,13+/m0/s1
InChIKeyBULQWDUDGPHGMZ-QWHCGFSZSA-N
XLogP-0.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
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 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (CID 9284206) is 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is O=S1(=O)CC[C@H](N2CCN(C(=S)NC[C@H]3CCCO3)CC2)C1.
What is the InChIKey of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The InChIKey is BULQWDUDGPHGMZ-QWHCGFSZSA-N. 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)/t12-,13+/m0/s1.
What are the key properties of 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 347.51 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 9284206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).