4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide

C13H18N2O2S — CID 81202788

IUPAC4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-8-17-12(7-16)6-15(9)11-4-2-10(3-5-11)13(14)18/h2-5,9,12,16H,6-8H2,1H3,(H2,14,18)
InChIKeyYUWYXCGMANDWSY-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.91
Rot. Bonds3

About 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide

4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 81202788) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
PubChem CID81202788
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O2S/c1-9-8-17-12(7-16)6-15(9)11-4-2-10(3-5-11)13(14)18/h2-5,9,12,16H,6-8H2,1H3,(H2,14,18)
InChIKeyYUWYXCGMANDWSY-UHFFFAOYSA-N
XLogP0.91
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.91
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

[4-(4-aminophenyl)-5-methylmorpholin-2-yl]methanol
CID 81206068
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81204035
3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 82804864
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81203842
4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-N-methylbenzenesulfonamide
CID 81218807
6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]pyridine-2-carbothioamide
CID 81203310
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 104500812
3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide
CID 102666322
2-chloro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81202967
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenesulfonamide
CID 81205568
5-bromo-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 114891967
[4-(2-chloro-4-pyridinyl)-5-methylmorpholin-2-yl]methanol
CID 102824323

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (CID 81202788) is 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is CC1COC(CO)CN1c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is YUWYXCGMANDWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-8-17-12(7-16)6-15(9)11-4-2-10(3-5-11)13(14)18/h2-5,9,12,16H,6-8H2,1H3,(H2,14,18).
What are the key properties of 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 266.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 81202788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).