(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea

C10H11N3O3S — CID 2851929

IUPAC(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea
SMILESNC(=S)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C10H11N3O3S/c11-10(17)13-12-9(14)8-5-15-6-3-1-2-4-7(6)16-8/h1-4,8H,5H2,(H,12,14)(H3,11,13,17)
InChIKeyLFAVCMQGAWVRJS-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.31
Rot. Bonds1

About (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea

(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea (PubChem CID 2851929) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea
PubChem CID2851929
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea
SMILESNC(=S)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C10H11N3O3S/c11-10(17)13-12-9(14)8-5-15-6-3-1-2-4-7(6)16-8/h1-4,8H,5H2,(H,12,14)(H3,11,13,17)
InChIKeyLFAVCMQGAWVRJS-UHFFFAOYSA-N
XLogP-0.31
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.31
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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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea?
The IUPAC name of (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea (CID 2851929) is (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea.
What is the SMILES notation for (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea?
The canonical SMILES for (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea is NC(=S)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea?
The InChIKey is LFAVCMQGAWVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c11-10(17)13-12-9(14)8-5-15-6-3-1-2-4-7(6)16-8/h1-4,8H,5H2,(H,12,14)(H3,11,13,17).
What are the key properties of (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea?
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea has a molecular weight of 253.28 g/mol, XLogP of -0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiourea is sourced from PubChem (CID 2851929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).