4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide

C12H21N3O4S2 — CID 63004555

IUPAC4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2(C(N)=S)CCOCC2)CC1
InChIInChI=1S/C12H21N3O4S2/c1-21(17,18)15-6-4-14(5-7-15)11(16)12(10(13)20)2-8-19-9-3-12/h2-9H2,1H3,(H2,13,20)
InChIKeyQRCYUPOBVBXRGV-UHFFFAOYSA-N
MW335.45 g/mol
LogP-0.83
Rot. Bonds3

About 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide

4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide (PubChem CID 63004555) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide
PubChem CID63004555
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=O)C2(C(N)=S)CCOCC2)CC1
InChIInChI=1S/C12H21N3O4S2/c1-21(17,18)15-6-4-14(5-7-15)11(16)12(10(13)20)2-8-19-9-3-12/h2-9H2,1H3,(H2,13,20)
InChIKeyQRCYUPOBVBXRGV-UHFFFAOYSA-N
XLogP-0.83
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.83
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-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide?
The IUPAC name of 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide (CID 63004555) is 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide.
What is the SMILES notation for 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide?
The canonical SMILES for 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide is CS(=O)(=O)N1CCN(C(=O)C2(C(N)=S)CCOCC2)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide?
The InChIKey is QRCYUPOBVBXRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-21(17,18)15-6-4-14(5-7-15)11(16)12(10(13)20)2-8-19-9-3-12/h2-9H2,1H3,(H2,13,20).
What are the key properties of 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide?
4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide has a molecular weight of 335.45 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide is sourced from PubChem (CID 63004555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).