3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide

C16H24N2OS — CID 102743954

IUPAC3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CN(Cc2cccc(C(N)=S)c2)CC(C)(C)O1
InChIInChI=1S/C16H24N2OS/c1-15(2)10-18(11-16(3,4)19-15)9-12-6-5-7-13(8-12)14(17)20/h5-8H,9-11H2,1-4H3,(H2,17,20)
InChIKeyWXTABBFVIQCLMH-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.71
Rot. Bonds3

About 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide

3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide (PubChem CID 102743954) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
PubChem CID102743954
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CN(Cc2cccc(C(N)=S)c2)CC(C)(C)O1
InChIInChI=1S/C16H24N2OS/c1-15(2)10-18(11-16(3,4)19-15)9-12-6-5-7-13(8-12)14(17)20/h5-8H,9-11H2,1-4H3,(H2,17,20)
InChIKeyWXTABBFVIQCLMH-UHFFFAOYSA-N
XLogP2.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.71
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

3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
CID 122034789
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 43185042
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide (CID 102743954) is 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide is CC1(C)CN(Cc2cccc(C(N)=S)c2)CC(C)(C)O1.
What is the InChIKey of 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
The InChIKey is WXTABBFVIQCLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-15(2)10-18(11-16(3,4)19-15)9-12-6-5-7-13(8-12)14(17)20/h5-8H,9-11H2,1-4H3,(H2,17,20).
What are the key properties of 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide?
3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102743954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).