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

C14H19BrN2O2S — CID 114903570

IUPAC4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1(C)CN(c2cc(Br)ccc2C(N)=S)CC(CO)O1
InChIInChI=1S/C14H19BrN2O2S/c1-14(2)8-17(6-10(7-18)19-14)12-5-9(15)3-4-11(12)13(16)20/h3-5,10,18H,6-8H2,1-2H3,(H2,16,20)
InChIKeyCNAYEEGMGZVVKD-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.06
Rot. Bonds3

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

4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide (PubChem CID 114903570) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
PubChem CID114903570
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
SMILESCC1(C)CN(c2cc(Br)ccc2C(N)=S)CC(CO)O1
InChIInChI=1S/C14H19BrN2O2S/c1-14(2)8-17(6-10(7-18)19-14)12-5-9(15)3-4-11(12)13(16)20/h3-5,10,18H,6-8H2,1-2H3,(H2,16,20)
InChIKeyCNAYEEGMGZVVKD-UHFFFAOYSA-N
XLogP2.06
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.06
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

5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114776979
[4-[5-bromo-2-(ethylaminomethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114777528
[4-[5-bromo-2-(methylaminomethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114777542
[4-[4-bromo-2-(trifluoromethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779373
[4-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114777236
4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 114777065
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]pyrazine-2-carbothioamide
CID 114776973
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114776969
4-amino-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzamide
CID 114776221
5-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 114777109
4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-methylbenzenecarboximidamide
CID 114777104

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide (CID 114903570) is 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide is CC1(C)CN(c2cc(Br)ccc2C(N)=S)CC(CO)O1.
What is the InChIKey of 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
The InChIKey is CNAYEEGMGZVVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-14(2)8-17(6-10(7-18)19-14)12-5-9(15)3-4-11(12)13(16)20/h3-5,10,18H,6-8H2,1-2H3,(H2,16,20).
What are the key properties of 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide?
4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide has a molecular weight of 359.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide is sourced from PubChem (CID 114903570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).