1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea

C13H17N3O4S — CID 40654746

IUPAC1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)[C@@H](C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O4S/c1-3-14-13(21)16-15-12(17)8(2)20-9-4-5-10-11(6-9)19-7-18-10/h4-6,8H,3,7H2,1-2H3,(H,15,17)(H2,14,16,21)/t8-/m1/s1
InChIKeyFUYNIGOGNSKGJE-MRVPVSSYSA-N
MW311.36 g/mol
LogP0.70
Rot. Bonds4

About 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea

1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea (PubChem CID 40654746) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
PubChem CID40654746
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)[C@@H](C)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O4S/c1-3-14-13(21)16-15-12(17)8(2)20-9-4-5-10-11(6-9)19-7-18-10/h4-6,8H,3,7H2,1-2H3,(H,15,17)(H2,14,16,21)/t8-/m1/s1
InChIKeyFUYNIGOGNSKGJE-MRVPVSSYSA-N
XLogP0.70
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 2209446
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2209009
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 17373324
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
ethyl 2-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2956472
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955514
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24637396
N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea?
The IUPAC name of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea (CID 40654746) is 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea is CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea?
The InChIKey is FUYNIGOGNSKGJE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-14-13(21)16-15-12(17)8(2)20-9-4-5-10-11(6-9)19-7-18-10/h4-6,8H,3,7H2,1-2H3,(H,15,17)(H2,14,16,21)/t8-/m1/s1.
What are the key properties of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea?
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea has a molecular weight of 311.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea is sourced from PubChem (CID 40654746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).