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

C14H19ClN2O2S — CID 102666322

IUPAC3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide
SMILESCC1COC(CO)CN1Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-9-8-19-12(7-18)6-17(9)5-11-3-2-10(14(16)20)4-13(11)15/h2-4,9,12,18H,5-8H2,1H3,(H2,16,20)
InChIKeyFPOWHLYFTQETLZ-UHFFFAOYSA-N
MW314.84 g/mol
LogP1.56
Rot. Bonds4

About 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide

3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide (PubChem CID 102666322) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide
PubChem CID102666322
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide
SMILESCC1COC(CO)CN1Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c1-9-8-19-12(7-18)6-17(9)5-11-3-2-10(14(16)20)4-13(11)15/h2-4,9,12,18H,5-8H2,1H3,(H2,16,20)
InChIKeyFPOWHLYFTQETLZ-UHFFFAOYSA-N
XLogP1.56
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 51.56
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

[(2S,5R)-4-[(4-chloro-2-methylphenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 100698230
[4-[(3-chloro-2-fluorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 86781915
3-chloro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide
CID 102666309
[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]-5-methylmorpholin-2-yl]methanol
CID 81203885
[4-[(2,6-dichlorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81213707
4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81202788
3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 82804864
[4-[(2-aminophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81202901
[(2S,5S)-4-benzyl-5-methylmorpholin-2-yl]methanol
CID 124512761
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81204035
4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenol
CID 81219785
[4-[(2-chloro-4-pyridinyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81203357

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide (CID 102666322) is 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide is CC1COC(CO)CN1Cc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide?
The InChIKey is FPOWHLYFTQETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-9-8-19-12(7-18)6-17(9)5-11-3-2-10(14(16)20)4-13(11)15/h2-4,9,12,18H,5-8H2,1H3,(H2,16,20).
What are the key properties of 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide?
3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide has a molecular weight of 314.84 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).