(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide

C14H19N3O3S — CID 9098192

IUPAC(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19N3O3S/c1-3-15-13(18)9(2)17-14(21)16-7-10-4-5-11-12(6-10)20-8-19-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,18)(H2,16,17,21)/t9-/m0/s1
InChIKeyOVGOJNNYLWETIH-VIFPVBQESA-N
MW309.39 g/mol
LogP0.90
Rot. Bonds5

About (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide

(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide (PubChem CID 9098192) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
PubChem CID9098192
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19N3O3S/c1-3-15-13(18)9(2)17-14(21)16-7-10-4-5-11-12(6-10)20-8-19-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,18)(H2,16,17,21)/t9-/m0/s1
InChIKeyOVGOJNNYLWETIH-VIFPVBQESA-N
XLogP0.90
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-prop-2-ynylpropanamide
CID 60720092
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea
CID 8669001
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24637396
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide (CID 9098192) is (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide is CCNC(=O)[C@H](C)NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide?
The InChIKey is OVGOJNNYLWETIH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-15-13(18)9(2)17-14(21)16-7-10-4-5-11-12(6-10)20-8-19-11/h4-6,9H,3,7-8H2,1-2H3,(H,15,18)(H2,16,17,21)/t9-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide?
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide has a molecular weight of 309.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide is sourced from PubChem (CID 9098192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).