(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide

C14H18N2O3S — CID 971591

IUPAC(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESC[C@H]1CN(C(=S)Nc2ccc3c(c2)OCO3)C[C@H](C)O1
InChIInChI=1S/C14H18N2O3S/c1-9-6-16(7-10(2)19-9)14(20)15-11-3-4-12-13(5-11)18-8-17-12/h3-5,9-10H,6-8H2,1-2H3,(H,15,20)/t9-,10-/m0/s1
InChIKeyUAOHXXAJJDHNNC-UWVGGRQHSA-N
MW294.38 g/mol
LogP2.22
Rot. Bonds1

About (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide

(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 971591) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound Name(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID971591
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
SMILESC[C@H]1CN(C(=S)Nc2ccc3c(c2)OCO3)C[C@H](C)O1
InChIInChI=1S/C14H18N2O3S/c1-9-6-16(7-10(2)19-9)14(20)15-11-3-4-12-13(5-11)18-8-17-12/h3-5,9-10H,6-8H2,1-2H3,(H,15,20)/t9-,10-/m0/s1
InChIKeyUAOHXXAJJDHNNC-UWVGGRQHSA-N
XLogP2.22
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.22
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

N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 892891
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360336
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360335
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 75461854
4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 5302085
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906
N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3456677
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51326046
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4877660

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide (CID 971591) is (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide is C[C@H]1CN(C(=S)Nc2ccc3c(c2)OCO3)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is UAOHXXAJJDHNNC-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-6-16(7-10(2)19-9)14(20)15-11-3-4-12-13(5-11)18-8-17-12/h3-5,9-10H,6-8H2,1-2H3,(H,15,20)/t9-,10-/m0/s1.
What are the key properties of (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide?
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 294.38 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 971591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).