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

C15H18N4O2S — CID 6539191

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N4O2S/c22-15(17-4-1-6-19-7-5-16-11-19)18-12-2-3-13-14(10-12)21-9-8-20-13/h2-3,5,7,10-11H,1,4,6,8-9H2,(H2,17,18,22)
InChIKeyGLUGXCUFUWKAJR-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.03
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539191) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539191
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H18N4O2S/c22-15(17-4-1-6-19-7-5-16-11-19)18-12-2-3-13-14(10-12)21-9-8-20-13/h2-3,5,7,10-11H,1,4,6,8-9H2,(H2,17,18,22)
InChIKeyGLUGXCUFUWKAJR-UHFFFAOYSA-N
XLogP2.03
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539191) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is GLUGXCUFUWKAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c22-15(17-4-1-6-19-7-5-16-11-19)18-12-2-3-13-14(10-12)21-9-8-20-13/h2-3,5,7,10-11H,1,4,6,8-9H2,(H2,17,18,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 318.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).