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

C14H20N2O3S — CID 103567448

IUPAC3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCOc1cc(OCC2CN(C)CCO2)cc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S/c1-16-3-4-18-13(8-16)9-19-12-6-10(14(15)20)5-11(7-12)17-2/h5-7,13H,3-4,8-9H2,1-2H3,(H2,15,20)
InChIKeySBASADFIJSVYNJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.04
Rot. Bonds5

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

3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 103567448) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
PubChem CID103567448
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCOc1cc(OCC2CN(C)CCO2)cc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S/c1-16-3-4-18-13(8-16)9-19-12-6-10(14(15)20)5-11(7-12)17-2/h5-7,13H,3-4,8-9H2,1-2H3,(H2,15,20)
InChIKeySBASADFIJSVYNJ-UHFFFAOYSA-N
XLogP1.04
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79171418
4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 107656463
3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79172491
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 102724337
3-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79166366
4-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79166940
[4-methoxy-3-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166947
4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 64532520
N-[1-[3-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 79172241
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203
N-[1-[4-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 79171845
O-[(4-methylmorpholin-2-yl)methyl]hydroxylamine
CID 79427912

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (CID 103567448) is 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is COc1cc(OCC2CN(C)CCO2)cc(C(N)=S)c1.
What is the InChIKey of 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is SBASADFIJSVYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-16-3-4-18-13(8-16)9-19-12-6-10(14(15)20)5-11(7-12)17-2/h5-7,13H,3-4,8-9H2,1-2H3,(H2,15,20).
What are the key properties of 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 296.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 103567448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).