4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide

C14H19N3O2S — CID 83099483

IUPAC4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1Cc1ccccc1C(N)=S
InChIInChI=1S/C14H19N3O2S/c1-16-14(18)12-9-19-7-6-17(12)8-10-4-2-3-5-11(10)13(15)20/h2-5,12H,6-9H2,1H3,(H2,15,20)(H,16,18)
InChIKeyBRYUYJYLIAEOCM-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.27
Rot. Bonds4

About 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide

4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide (PubChem CID 83099483) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide
PubChem CID83099483
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1Cc1ccccc1C(N)=S
InChIInChI=1S/C14H19N3O2S/c1-16-14(18)12-9-19-7-6-17(12)8-10-4-2-3-5-11(10)13(15)20/h2-5,12H,6-9H2,1H3,(H2,15,20)(H,16,18)
InChIKeyBRYUYJYLIAEOCM-UHFFFAOYSA-N
XLogP0.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methylmorpholine-3-carboxamide
CID 107113577
4-[2-(2-chlorophenyl)-2-oxoethyl]-N-methylmorpholine-3-carboxamide
CID 83103176
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-methylmorpholine-3-carboxamide
CID 83106163
4-[(3-carbamothioyl-5-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83098928
4-[[2-(aminomethyl)phenyl]methyl]-N-propan-2-ylmorpholine-3-carboxamide
CID 83098587
4-[(4-cyano-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 114481288
(3S)-4-ethyl-N-methylmorpholine-3-carboxamide
CID 99978843
1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 107115446
4-[2-[2-(aminomethyl)phenoxy]ethyl]-N-methylmorpholine-3-carboxamide
CID 83098387
4-[(6-chloropyridazin-3-yl)methyl]-N-methylmorpholine-3-carboxamide
CID 104513820
4-[(2-amino-6-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83106086
4-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-N-methylmorpholine-3-carboxamide
CID 83098389

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide (CID 83099483) is 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1Cc1ccccc1C(N)=S.
What is the InChIKey of 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide?
The InChIKey is BRYUYJYLIAEOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16-14(18)12-9-19-7-6-17(12)8-10-4-2-3-5-11(10)13(15)20/h2-5,12H,6-9H2,1H3,(H2,15,20)(H,16,18).
What are the key properties of 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide?
4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamothioylphenyl)methyl]-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 83099483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).