2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide

C14H20N2O2S2 — CID 102932907

IUPAC2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N2CC(C)OC(CO)C2)c1C(N)=S
InChIInChI=1S/C14H20N2O2S2/c1-9-6-16(7-10(8-17)18-9)11-4-3-5-12(20-2)13(11)14(15)19/h3-5,9-10,17H,6-8H2,1-2H3,(H2,15,19)
InChIKeyLAZMCFOXLPZAEG-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.63
Rot. Bonds4

About 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide

2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 102932907) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
PubChem CID102932907
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N2CC(C)OC(CO)C2)c1C(N)=S
InChIInChI=1S/C14H20N2O2S2/c1-9-6-16(7-10(8-17)18-9)11-4-3-5-12(20-2)13(11)14(15)19/h3-5,9-10,17H,6-8H2,1-2H3,(H2,15,19)
InChIKeyLAZMCFOXLPZAEG-UHFFFAOYSA-N
XLogP1.63
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114776969
2-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
CID 104958779
2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarbothioamide
CID 107935325
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114797700
[4-(2-amino-3-pyridinyl)-6-methylmorpholin-2-yl]methanol
CID 102932034
[6-methyl-4-(2-methylsulfonylphenyl)morpholin-2-yl]methanol
CID 102935217
[4-(6-fluoro-2-pyridinyl)-6-methylmorpholin-2-yl]methanol
CID 102933936
[4-[3-(aminomethyl)phenyl]-6-methylmorpholin-2-yl]methanol
CID 102932040
2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
N'-hydroxy-2-methylsulfanyl-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 114538150
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 102935173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide (CID 102932907) is 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(N2CC(C)OC(CO)C2)c1C(N)=S.
What is the InChIKey of 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is LAZMCFOXLPZAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-9-6-16(7-10(8-17)18-9)11-4-3-5-12(20-2)13(11)14(15)19/h3-5,9-10,17H,6-8H2,1-2H3,(H2,15,19).
What are the key properties of 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 312.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 102932907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).