ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate

C10H18N2O3S — CID 166478743

IUPACethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate
SMILESCC.CCSC(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C8H12N2O3S.C2H6/c1-2-14-8(13)9-5-3-4-6(11)10-7(5)12;1-2/h5H,2-4H2,1H3,(H,9,13)(H,10,11,12);1-2H3
InChIKeyCIVSLUHNQJLRNP-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.28
Rot. Bonds2

About ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate

ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate (PubChem CID 166478743) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate.

Molecular Properties

Compound Nameethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate
PubChem CID166478743
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Nameethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate
SMILESCC.CCSC(=O)NC1CCC(=O)NC1=O
InChIInChI=1S/C8H12N2O3S.C2H6/c1-2-14-8(13)9-5-3-4-6(11)10-7(5)12;1-2/h5H,2-4H2,1H3,(H,9,13)(H,10,11,12);1-2H3
InChIKeyCIVSLUHNQJLRNP-UHFFFAOYSA-N
XLogP1.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-2-sulfanylpropanamide
CID 107031614
(Z,3Z)-N-(2,6-dioxopiperidin-3-yl)-3-ethylidenehept-4-enamide;ethane
CID 177240314
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
(Z,3Z)-N-(2,6-dioxopiperidin-3-yl)-3-ethylidene-5-methylhept-4-enamide;ethane
CID 177318636
N-(2,6-dioxopiperidin-3-yl)but-3-enamide
CID 65439330
(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-2,3-dimethylhexa-2,4-dienamide;ethane;formaldehyde;propane
CID 170590516
N-(2,6-dioxopiperidin-3-yl)-4-propylbenzamide
CID 168945690
2-[[(2,6-dioxopiperidin-3-yl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115431256
(Z,3Z)-N-(2,6-dioxopiperidin-3-yl)-3-ethylidenehept-4-enamide
CID 177240315
N-(2,6-dioxopiperidin-3-yl)-3-methoxy-3-methylbutanamide
CID 103021311
(2S)-3-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007600
2-(2-aminoethoxy)-N-(2,6-dioxopiperidin-3-yl)acetamide
CID 79478388

Frequently Asked Questions

What is the IUPAC name of ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate?
The IUPAC name of ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate (CID 166478743) is ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate.
What is the SMILES notation for ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate?
The canonical SMILES for ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate is CC.CCSC(=O)NC1CCC(=O)NC1=O.
What is the InChIKey of ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate?
The InChIKey is CIVSLUHNQJLRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S.C2H6/c1-2-14-8(13)9-5-3-4-6(11)10-7(5)12;1-2/h5H,2-4H2,1H3,(H,9,13)(H,10,11,12);1-2H3.
What are the key properties of ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate?
ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate has a molecular weight of 246.33 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate is sourced from PubChem (CID 166478743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).