N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide

C13H20N2O2S — CID 110695427

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C1CSCC(C(=O)NCCC2=CCCCC2)N1
InChIInChI=1S/C13H20N2O2S/c16-12-9-18-8-11(15-12)13(17)14-7-6-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H,14,17)(H,15,16)
InChIKeyQVOOWVXCNRODDE-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.22
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 110695427) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID110695427
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
SMILESO=C1CSCC(C(=O)NCCC2=CCCCC2)N1
InChIInChI=1S/C13H20N2O2S/c16-12-9-18-8-11(15-12)13(17)14-7-6-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H,14,17)(H,15,16)
InChIKeyQVOOWVXCNRODDE-UHFFFAOYSA-N
XLogP1.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798010
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
(2R)-N-[2-(cyclopenten-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 106175364
1-N,2-N-bis[2-(cyclohexen-1-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109132739
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-[2-(cyclopenten-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 103842213
N-[2-(cyclohexen-1-yl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 61215048
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144460
4-N-cycloheptyl-1-N-[2-(cyclohexen-1-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109146382
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-cyclohexylcyclohexane-1,4-dicarboxamide
CID 109146079
N-[2-(cyclohexen-1-yl)ethyl]-4-cyclopropylpiperazine-1-carboxamide
CID 113103397
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 110753679

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide (CID 110695427) is N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide is O=C1CSCC(C(=O)NCCC2=CCCCC2)N1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is QVOOWVXCNRODDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c16-12-9-18-8-11(15-12)13(17)14-7-6-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H,14,17)(H,15,16).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 268.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 110695427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).