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

C13H17ClN2O2S — CID 79172491

IUPAC3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCOC(COc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C13H17ClN2O2S/c1-16-4-5-17-10(7-16)8-18-12-3-2-9(13(15)19)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyBLVAMCWTJNYVOB-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.68
Rot. Bonds4

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

3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 79172491) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
PubChem CID79172491
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
SMILESCN1CCOC(COc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C13H17ClN2O2S/c1-16-4-5-17-10(7-16)8-18-12-3-2-9(13(15)19)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,19)
InChIKeyBLVAMCWTJNYVOB-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-methyl-3-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 107656463
4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 79171418
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 102724337
3-methoxy-5-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 103567448
2-[(2-chloro-5-fluorophenoxy)methyl]-4-methylmorpholine
CID 114264381
(2S)-2-[(4-chloro-2-iodophenoxy)methyl]-4-methylmorpholine
CID 58005244
1-[5-chloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanone
CID 79171911
2-[(2,4-dimethylphenoxy)methyl]-4-methylmorpholine
CID 79182676
[4-methoxy-3-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166947
[3-fluoro-4-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanol
CID 107690789
1-[5-methyl-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 79171877
2-methyl-6-[(4-methylmorpholin-2-yl)methoxy]aniline
CID 79165775

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide (CID 79172491) is 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is CN1CCOC(COc2ccc(C(N)=S)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is BLVAMCWTJNYVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-16-4-5-17-10(7-16)8-18-12-3-2-9(13(15)19)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,19).
What are the key properties of 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide?
3-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 3-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 79172491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).