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

C9H11N3O2S — CID 2731589

IUPAC1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESNNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H11N3O2S/c10-12-9(15)11-6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4,10H2,(H2,11,12,15)
InChIKeyZJONWBIJODOQIU-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.62
Rot. Bonds1

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

1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 2731589) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID2731589
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESNNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H11N3O2S/c10-12-9(15)11-6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4,10H2,(H2,11,12,15)
InChIKeyZJONWBIJODOQIU-UHFFFAOYSA-N
XLogP0.62
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-phenylthiourea
CID 4591472
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide
CID 10798947
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 4995858
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 46924188

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 2731589) is 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is NNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is ZJONWBIJODOQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c10-12-9(15)11-6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4,10H2,(H2,11,12,15).
What are the key properties of 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 225.27 g/mol, XLogP of 0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 2731589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).