N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide

C10H16N2O2S2 — CID 2023411

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide
SMILESO=S1(=O)C=C[C@@H](NC(=S)N2CCCCC2)C1
InChIInChI=1S/C10H16N2O2S2/c13-16(14)7-4-9(8-16)11-10(15)12-5-2-1-3-6-12/h4,7,9H,1-3,5-6,8H2,(H,11,15)/t9-/m1/s1
InChIKeyCIHNCEUQDBPPHW-SECBINFHSA-N
MW260.38 g/mol
LogP0.66
Rot. Bonds1

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide (PubChem CID 2023411) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide
PubChem CID2023411
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide
SMILESO=S1(=O)C=C[C@@H](NC(=S)N2CCCCC2)C1
InChIInChI=1S/C10H16N2O2S2/c13-16(14)7-4-9(8-16)11-10(15)12-5-2-1-3-6-12/h4,7,9H,1-3,5-6,8H2,(H,11,15)/t9-/m1/s1
InChIKeyCIHNCEUQDBPPHW-SECBINFHSA-N
XLogP0.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide (CID 2023411) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide is O=S1(=O)C=C[C@@H](NC(=S)N2CCCCC2)C1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide?
The InChIKey is CIHNCEUQDBPPHW-SECBINFHSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c13-16(14)7-4-9(8-16)11-10(15)12-5-2-1-3-6-12/h4,7,9H,1-3,5-6,8H2,(H,11,15)/t9-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide has a molecular weight of 260.38 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 2023411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).