4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide

C13H18N2O2S — CID 79171418

IUPAC4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCOC(COc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H18N2O2S/c1-15-6-7-16-12(8-15)9-17-11-4-2-10(3-5-11)13(14)18/h2-5,12H,6-9H2,1H3,(H2,14,18)
InChIKeyJHTGDXLECFROAG-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.03
Rot. Bonds4

About 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide

4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 79171418) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
PubChem CID79171418
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCOC(COc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H18N2O2S/c1-15-6-7-16-12(8-15)9-17-11-4-2-10(3-5-11)13(14)18/h2-5,12H,6-9H2,1H3,(H2,14,18)
InChIKeyJHTGDXLECFROAG-UHFFFAOYSA-N
XLogP1.03
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 64532520
4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 107656463
3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 103567448
4-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79166940
3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79172491
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 102724337
N-[1-[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 79171845
(1S)-1-[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]propan-1-ol
CID 79172364
N-[[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 79166000
3-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79166366
[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid
CID 79182948
1-[5-[(4-methylmorpholin-2-yl)methoxy]-1-benzofuran-2-yl]ethenol
CID 70318801

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (CID 79171418) is 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is CN1CCOC(COc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is JHTGDXLECFROAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-15-6-7-16-12(8-15)9-17-11-4-2-10(3-5-11)13(14)18/h2-5,12H,6-9H2,1H3,(H2,14,18).
What are the key properties of 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 79171418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).