4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide

C14H20N2OS — CID 24703494

IUPAC4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2ccc(C(N)=S)cc2)CC(C)O1
InChIInChI=1S/C14H20N2OS/c1-10-7-16(8-11(2)17-10)9-12-3-5-13(6-4-12)14(15)18/h3-6,10-11H,7-9H2,1-2H3,(H2,15,18)
InChIKeyRQLFZHOREUXQOQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.93
Rot. Bonds3

About 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide

4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide (PubChem CID 24703494) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
PubChem CID24703494
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2ccc(C(N)=S)cc2)CC(C)O1
InChIInChI=1S/C14H20N2OS/c1-10-7-16(8-11(2)17-10)9-12-3-5-13(6-4-12)14(15)18/h3-6,10-11H,7-9H2,1-2H3,(H2,15,18)
InChIKeyRQLFZHOREUXQOQ-UHFFFAOYSA-N
XLogP1.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 24700962
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184
5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethanamine
CID 104959118
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-methoxy-N-methylbenzamide
CID 171572082
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-piperidin-4-ylbenzamide
CID 119387921
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
CID 97009399
1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 51940497
N-(dicyclopropylmethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 47027087

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide (CID 24703494) is 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide is CC1CN(Cc2ccc(C(N)=S)cc2)CC(C)O1.
What is the InChIKey of 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The InChIKey is RQLFZHOREUXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-7-16(8-11(2)17-10)9-12-3-5-13(6-4-12)14(15)18/h3-6,10-11H,7-9H2,1-2H3,(H2,15,18).
What are the key properties of 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide?
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 24703494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).