6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide

C13H17N3O2S — CID 63723243

IUPAC6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide
SMILESCC1(C)CN(C(=O)c2ccc(C(N)=S)cn2)CCO1
InChIInChI=1S/C13H17N3O2S/c1-13(2)8-16(5-6-18-13)12(17)10-4-3-9(7-15-10)11(14)19/h3-4,7H,5-6,8H2,1-2H3,(H2,14,19)
InChIKeyUJLKLDCOZNDIQO-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.97
Rot. Bonds2

About 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide

6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide (PubChem CID 63723243) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide
PubChem CID63723243
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide
SMILESCC1(C)CN(C(=O)c2ccc(C(N)=S)cn2)CCO1
InChIInChI=1S/C13H17N3O2S/c1-13(2)8-16(5-6-18-13)12(17)10-4-3-9(7-15-10)11(14)19/h3-4,7H,5-6,8H2,1-2H3,(H2,14,19)
InChIKeyUJLKLDCOZNDIQO-UHFFFAOYSA-N
XLogP0.97
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.97
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

N2,N4-Bis(2-methoxyethyl)-2,4-pyridinedicarboxamide
CID 60788
(4-Isopropyl-piperazin-1-yl)-(5-piperidin-1-ylmethyl-pyridin-2-yl)-methanone
CID 25126154
2-Fluoro-N-[(E)-1-(morpholine-4-carbonyl)-2-pyridin-3-yl-vinyl]-benzamide
CID 1835917
N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 889116
4,4'-(2,5-Pyridinediyldicarbonyl)dimorpholine
CID 896860
(4-Isopropyl-piperazin-1-yl)-(6-morpholin-4-ylmethylpyridin-3-yl)-methanone
CID 11588013
(4-Isopropyl-piperazin-1-yl)-(1-methyl-4-morpholin-4-ylmethyl-1h-pyrrol-2-yl)-methanone
CID 11652907
N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-(2-pyridin-2-ylethynyl)pyridine-2-carboxamide
CID 72713853
N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
CID 72713854
N-(3-methyloxetan-3-yl)-5-(2-pyridin-2-ylethynyl)pyridine-2-carboxamide
CID 72711505
N-(3-methyloxetan-3-yl)-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
CID 72713623
5-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118714430

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide?
The IUPAC name of 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide (CID 63723243) is 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide?
The canonical SMILES for 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide is CC1(C)CN(C(=O)c2ccc(C(N)=S)cn2)CCO1.
What is the InChIKey of 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide?
The InChIKey is UJLKLDCOZNDIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2)8-16(5-6-18-13)12(17)10-4-3-9(7-15-10)11(14)19/h3-4,7H,5-6,8H2,1-2H3,(H2,14,19).
What are the key properties of 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide?
6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide has a molecular weight of 279.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylmorpholine-4-carbonyl)pyridine-3-carbothioamide is sourced from PubChem (CID 63723243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).