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

C13H17ClN2O2S — CID 81204035

IUPAC2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2S/c1-8-7-18-10(6-17)5-16(8)9-2-3-11(13(15)19)12(14)4-9/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19)
InChIKeyLUEKWLSEEIIRJG-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.56
Rot. Bonds3

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

2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 81204035) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
PubChem CID81204035
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H17ClN2O2S/c1-8-7-18-10(6-17)5-16(8)9-2-3-11(13(15)19)12(14)4-9/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19)
InChIKeyLUEKWLSEEIIRJG-UHFFFAOYSA-N
XLogP1.56
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
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

2-chloro-N'-hydroxy-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarboximidamide
CID 81203511
4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81202788
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81203842
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 104500812
[4-(2-chloro-4-pyridinyl)-5-methylmorpholin-2-yl]methanol
CID 102824323
[4-(4-aminophenyl)-5-methylmorpholin-2-yl]methanol
CID 81206068
2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 62949124
2-chloro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81202967
5-bromo-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 114891967
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenesulfonamide
CID 81205568
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
5-amino-3-chloro-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzamide
CID 107196393

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (CID 81204035) is 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is CC1COC(CO)CN1c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is LUEKWLSEEIIRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-8-7-18-10(6-17)5-16(8)9-2-3-11(13(15)19)12(14)4-9/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19).
What are the key properties of 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 300.81 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 81204035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).