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

C14H20N2O2S — CID 65339348

IUPAC2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CN2CCOC(C)C2)cc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-10-8-16(5-6-18-10)9-11-3-4-13(17-2)12(7-11)14(15)19/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyMDYHYWJUUATPBN-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.55
Rot. Bonds4

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

2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide (PubChem CID 65339348) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
PubChem CID65339348
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCOc1ccc(CN2CCOC(C)C2)cc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-10-8-16(5-6-18-10)9-11-3-4-13(17-2)12(7-11)14(15)19/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyMDYHYWJUUATPBN-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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

5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
N'-hydroxy-2-methoxy-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 106789290
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
5-[(2,5-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339637
4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide
CID 79680600
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 106789382
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
2-[2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy]acetamide
CID 77084796
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide (CID 65339348) is 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide is COc1ccc(CN2CCOC(C)C2)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
The InChIKey is MDYHYWJUUATPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-8-16(5-6-18-10)9-11-3-4-13(17-2)12(7-11)14(15)19/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,15,19).
What are the key properties of 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide?
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 65339348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).