3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide

C14H21N3OS — CID 62893281

IUPAC3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1COC(C)CN1Cc1cccnc1C(N)=S
InChIInChI=1S/C14H21N3OS/c1-3-12-9-18-10(2)7-17(12)8-11-5-4-6-16-13(11)14(15)19/h4-6,10,12H,3,7-9H2,1-2H3,(H2,15,19)
InChIKeyVWXRBQOUWXSQBU-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.72
Rot. Bonds4

About 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide

3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide (PubChem CID 62893281) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
PubChem CID62893281
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1COC(C)CN1Cc1cccnc1C(N)=S
InChIInChI=1S/C14H21N3OS/c1-3-12-9-18-10(2)7-17(12)8-11-5-4-6-16-13(11)14(15)19/h4-6,10,12H,3,7-9H2,1-2H3,(H2,15,19)
InChIKeyVWXRBQOUWXSQBU-UHFFFAOYSA-N
XLogP1.72
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridin-2-amine
CID 55075141
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
3-[(2,5-dimethylmorpholin-4-yl)methyl]pyridin-2-amine
CID 62471712
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-6-fluorophenol
CID 112616028
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107879237
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067734
3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66061134
methyl 2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 82969020
methyl 2-amino-6-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 104824362
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
CID 55128508
(2R,5R)-2,5-dimethyl-4-(quinolin-8-ylmethyl)morpholine
CID 94062962
3-[2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909172

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide (CID 62893281) is 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide is CCC1COC(C)CN1Cc1cccnc1C(N)=S.
What is the InChIKey of 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is VWXRBQOUWXSQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-12-9-18-10(2)7-17(12)8-11-5-4-6-16-13(11)14(15)19/h4-6,10,12H,3,7-9H2,1-2H3,(H2,15,19).
What are the key properties of 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide?
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62893281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).