2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide

C15H22N2O2S2 — CID 114776969

IUPAC2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N2CC(CO)OC(C)(C)C2)c1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-15(2)9-17(7-10(8-18)19-15)11-5-4-6-12(21-3)13(11)14(16)20/h4-6,10,18H,7-9H2,1-3H3,(H2,16,20)
InChIKeyHPQZAWKETGVHKX-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.02
Rot. Bonds4

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

2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 114776969) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
PubChem CID114776969
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N2CC(CO)OC(C)(C)C2)c1C(N)=S
InChIInChI=1S/C15H22N2O2S2/c1-15(2)9-17(7-10(8-18)19-15)11-5-4-6-12(21-3)13(11)14(16)20/h4-6,10,18H,7-9H2,1-3H3,(H2,16,20)
InChIKeyHPQZAWKETGVHKX-UHFFFAOYSA-N
XLogP2.02
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.02
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-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 102932907
5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114776979
4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114903570
3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide
CID 114776973
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114797700
[6,6-dimethyl-4-[2-[(propan-2-ylamino)methyl]phenyl]morpholin-2-yl]methanol
CID 114777535
[4-(2-amino-3-propoxyphenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114776233
4-amino-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzamide
CID 114776221
2-(3-methoxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarbothioamide
CID 107392715
(1S)-1-[5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]phenyl]ethanol
CID 104969871
5-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 114777109
2-(2,2-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513878

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide (CID 114776969) is 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(N2CC(CO)OC(C)(C)C2)c1C(N)=S.
What is the InChIKey of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is HPQZAWKETGVHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-15(2)9-17(7-10(8-18)19-15)11-5-4-6-12(21-3)13(11)14(16)20/h4-6,10,18H,7-9H2,1-3H3,(H2,16,20).
What are the key properties of 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide?
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 114776969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).