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

C13H17BrN2O2S — CID 82804864

IUPAC3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H17BrN2O2S/c1-8-7-18-10(6-17)5-16(8)12-3-2-9(13(15)19)4-11(12)14/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19)
InChIKeyCOGNQYXNVLZAOW-UHFFFAOYSA-N
MW345.26 g/mol
LogP1.67
Rot. Bonds3

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

3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 82804864) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
PubChem CID82804864
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1COC(CO)CN1c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H17BrN2O2S/c1-8-7-18-10(6-17)5-16(8)12-3-2-9(13(15)19)4-11(12)14/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19)
InChIKeyCOGNQYXNVLZAOW-UHFFFAOYSA-N
XLogP1.67
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 51.67
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

1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
CID 81204142
5-bromo-2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 114891967
4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81202788
[4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-5-methylmorpholin-2-yl]methanol
CID 81204225
[4-(4-amino-2-methylphenyl)-5-methylmorpholin-2-yl]methanol
CID 81206220
methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
CID 81219672
3-chloro-4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzenecarbothioamide
CID 102666322
3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-N-methylbenzamide
CID 82999726
2-chloro-6-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81202967
3-bromo-4-(2,5-dimethylmorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 82799910
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81204035
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-methylbenzonitrile
CID 107927682

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide (CID 82804864) is 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is CC1COC(CO)CN1c1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is COGNQYXNVLZAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-8-7-18-10(6-17)5-16(8)12-3-2-9(13(15)19)4-11(12)14/h2-4,8,10,17H,5-7H2,1H3,(H2,15,19).
What are the key properties of 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide?
3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 345.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 82804864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).