3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide

C15H23N3OS — CID 62966538

IUPAC3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCN1CCOCC1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3OS/c1-17(5-6-18-7-9-19-10-8-18)12-13-3-2-4-14(11-13)15(16)20/h2-4,11H,5-10,12H2,1H3,(H2,16,20)
InChIKeyHTGUZZDVGCYFNJ-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.08
Rot. Bonds6

About 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide

3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide (PubChem CID 62966538) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
PubChem CID62966538
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCN1CCOCC1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H23N3OS/c1-17(5-6-18-7-9-19-10-8-18)12-13-3-2-4-14(11-13)15(16)20/h2-4,11H,5-10,12H2,1H3,(H2,16,20)
InChIKeyHTGUZZDVGCYFNJ-UHFFFAOYSA-N
XLogP1.08
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.08
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

3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
CID 62967905
3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
CID 62966520
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420
3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431933
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide (CID 62966538) is 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide is CN(CCN1CCOCC1)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is HTGUZZDVGCYFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-17(5-6-18-7-9-19-10-8-18)12-13-3-2-4-14(11-13)15(16)20/h2-4,11H,5-10,12H2,1H3,(H2,16,20).
What are the key properties of 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide?
3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62966538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).