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

C14H20N2O2S — CID 107656463

IUPAC4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCC1CN(C)CCO1
InChIInChI=1S/C14H20N2O2S/c1-10-3-4-11(14(15)19)7-13(10)18-9-12-8-16(2)5-6-17-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyKHGIIGWINOVFOD-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.34
Rot. Bonds4

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

4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 107656463) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
PubChem CID107656463
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCC1CN(C)CCO1
InChIInChI=1S/C14H20N2O2S/c1-10-3-4-11(14(15)19)7-13(10)18-9-12-8-16(2)5-6-17-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyKHGIIGWINOVFOD-UHFFFAOYSA-N
XLogP1.34
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.34
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

3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79172491
4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79171418
3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 103567448
2-[(2,4-dimethylphenoxy)methyl]-4-methylmorpholine
CID 79182676
4-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzenecarboximidamide
CID 107657195
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 102724337
2-methyl-6-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79165775
[4-methoxy-3-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166947
5-fluoro-2-methyl-4-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 114415689
1-[5-methyl-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 79171877
[2-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166937
4-methyl-2-[(2-methyl-3-pyridinyl)oxymethyl]morpholine
CID 70907046

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (CID 107656463) is 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCC1CN(C)CCO1.
What is the InChIKey of 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is KHGIIGWINOVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-3-4-11(14(15)19)7-13(10)18-9-12-8-16(2)5-6-17-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,15,19).
What are the key properties of 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 107656463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).