1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea

C12H15N3O3S — CID 17375583

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
SMILESCCC(=O)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15N3O3S/c1-2-11(16)14-15-12(19)13-8-3-4-9-10(7-8)18-6-5-17-9/h3-4,7H,2,5-6H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyWAMLXTCWFVAZHG-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.19
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea (PubChem CID 17375583) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
PubChem CID17375583
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
SMILESCCC(=O)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15N3O3S/c1-2-11(16)14-15-12(19)13-8-3-4-9-10(7-8)18-6-5-17-9/h3-4,7H,2,5-6H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyWAMLXTCWFVAZHG-UHFFFAOYSA-N
XLogP1.19
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 17375539
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 27525747
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]propanamide
CID 113050284

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea (CID 17375583) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea is CCC(=O)NNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea?
The InChIKey is WAMLXTCWFVAZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-11(16)14-15-12(19)13-8-3-4-9-10(7-8)18-6-5-17-9/h3-4,7H,2,5-6H2,1H3,(H,14,16)(H2,13,15,19).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea has a molecular weight of 281.34 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea is sourced from PubChem (CID 17375583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).