N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide

C15H18N2O4S — CID 18823179

IUPACN-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
SMILESCC1CN(C(=S)NC(=O)c2ccc3c(c2)OCO3)CC(C)O1
InChIInChI=1S/C15H18N2O4S/c1-9-6-17(7-10(2)21-9)15(22)16-14(18)11-3-4-12-13(5-11)20-8-19-12/h3-5,9-10H,6-8H2,1-2H3,(H,16,18,22)
InChIKeyAJUNLUBXOBWDPO-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.54
Rot. Bonds1

About N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide

N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 18823179) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
PubChem CID18823179
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC NameN-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
SMILESCC1CN(C(=S)NC(=O)c2ccc3c(c2)OCO3)CC(C)O1
InChIInChI=1S/C15H18N2O4S/c1-9-6-17(7-10(2)21-9)15(22)16-14(18)11-3-4-12-13(5-11)20-8-19-12/h3-5,9-10H,6-8H2,1-2H3,(H,16,18,22)
InChIKeyAJUNLUBXOBWDPO-UHFFFAOYSA-N
XLogP1.54
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide
CID 6568035
N-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-fluorobenzamide
CID 895687
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35842118
2-chloro-N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 695632
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-2,6-dimethylmorpholine-4-carboximidate
CID 4309380
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360335
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51326046
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360336

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide (CID 18823179) is N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide is CC1CN(C(=S)NC(=O)c2ccc3c(c2)OCO3)CC(C)O1.
What is the InChIKey of N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is AJUNLUBXOBWDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-9-6-17(7-10(2)21-9)15(22)16-14(18)11-3-4-12-13(5-11)20-8-19-12/h3-5,9-10H,6-8H2,1-2H3,(H,16,18,22).
What are the key properties of N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide?
N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18823179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).