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

C14H13N3O4S — CID 20849831

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea
SMILESNC(=S)N(NC(=O)c1ccco1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13N3O4S/c15-14(22)17(16-13(18)11-2-1-5-19-11)9-3-4-10-12(8-9)21-7-6-20-10/h1-5,8H,6-7H2,(H2,15,22)(H,16,18)
InChIKeyJACVASKQSWOIMV-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.45
Rot. Bonds2

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea (PubChem CID 20849831) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea
PubChem CID20849831
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea
SMILESNC(=S)N(NC(=O)c1ccco1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13N3O4S/c15-14(22)17(16-13(18)11-2-1-5-19-11)9-3-4-10-12(8-9)21-7-6-20-10/h1-5,8H,6-7H2,(H2,15,22)(H,16,18)
InChIKeyJACVASKQSWOIMV-UHFFFAOYSA-N
XLogP1.45
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea (CID 20849831) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea is NC(=S)N(NC(=O)c1ccco1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea?
The InChIKey is JACVASKQSWOIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c15-14(22)17(16-13(18)11-2-1-5-19-11)9-3-4-10-12(8-9)21-7-6-20-10/h1-5,8H,6-7H2,(H2,15,22)(H,16,18).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(furan-2-carbonylamino)thiourea has a molecular weight of 319.34 g/mol, XLogP of 1.45, 2 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)-1-(furan-2-carbonylamino)thiourea is sourced from PubChem (CID 20849831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).