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

C13H17ClN2O2S — CID 102724337

IUPAC2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCOC(COc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H17ClN2O2S/c1-16-4-5-17-10(7-16)8-18-9-2-3-11(13(15)19)12(14)6-9/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyMJSGOZLNAHXBSK-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.68
Rot. Bonds4

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

2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 102724337) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
PubChem CID102724337
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCOC(COc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H17ClN2O2S/c1-16-4-5-17-10(7-16)8-18-9-2-3-11(13(15)19)12(14)6-9/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyMJSGOZLNAHXBSK-UHFFFAOYSA-N
XLogP1.68
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.68
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-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79171418
3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79172491
3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 103567448
2-[(3-chlorophenoxy)methyl]-4-methylmorpholine
CID 71048945
[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]boronic acid
CID 79182948
4-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79166940
4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 107656463
1-[5-[(4-methylmorpholin-2-yl)methoxy]-1-benzofuran-2-yl]ethenol
CID 70318801
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-4-methylmorpholine
CID 83134872
3-[2-methyl-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83134489
3-[(4-methylmorpholin-2-yl)methoxy]benzoic acid
CID 79166366
1-[2-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 107716380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (CID 102724337) is 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is CN1CCOC(COc2ccc(C(N)=S)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is MJSGOZLNAHXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-16-4-5-17-10(7-16)8-18-9-2-3-11(13(15)19)12(14)6-9/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,19).
What are the key properties of 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 300.81 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 102724337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).