1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide

C15H26N2O3S — CID 81194882

IUPAC1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide
SMILESCC1COC(CO)CN1C(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C15H26N2O3S/c1-11-10-20-12(9-18)8-17(11)14(19)15(13(16)21)6-4-2-3-5-7-15/h11-12,18H,2-10H2,1H3,(H2,16,21)
InChIKeyUEPSLPYJGASBBM-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.22
Rot. Bonds3

About 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide

1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide (PubChem CID 81194882) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide
PubChem CID81194882
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide
SMILESCC1COC(CO)CN1C(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C15H26N2O3S/c1-11-10-20-12(9-18)8-17(11)14(19)15(13(16)21)6-4-2-3-5-7-15/h11-12,18H,2-10H2,1H3,(H2,16,21)
InChIKeyUEPSLPYJGASBBM-UHFFFAOYSA-N
XLogP1.22
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cyclohexane-1-carbonitrile
CID 81203042
2-(hydroxymethyl)-5-methylmorpholine-4-carbothioamide
CID 81204075
2-[1-(aminomethyl)cyclohexyl]-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 104678480
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide
CID 81203582
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-[1-(methylamino)cyclohexyl]ethanone
CID 81203030
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-methylthiolan-2-yl)methanone
CID 81452742
[1-(aminomethyl)-4-methylcyclohexyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115442462
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-piperidin-1-ylmethanone
CID 81218847
3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]piperidine-1-carboxamide
CID 81209250
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetic acid
CID 81208191
methyl 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-oxoacetate
CID 112617487
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[(3S)-piperidin-3-yl]methanone
CID 81203650

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide?
The IUPAC name of 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide (CID 81194882) is 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide?
The canonical SMILES for 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide is CC1COC(CO)CN1C(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide?
The InChIKey is UEPSLPYJGASBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11-10-20-12(9-18)8-17(11)14(19)15(13(16)21)6-4-2-3-5-7-15/h11-12,18H,2-10H2,1H3,(H2,16,21).
What are the key properties of 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide?
1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide has a molecular weight of 314.45 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide is sourced from PubChem (CID 81194882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).