2,3-dihydro-1,4-benzodioxin-3-ylthiourea

C9H10N2O2S — CID 90944583

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylthiourea
SMILESNC(=S)NC1COc2ccccc2O1
InChIInChI=1S/C9H10N2O2S/c10-9(14)11-8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H3,10,11,14)
InChIKeyHKADZLGEEZZUHQ-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.62
Rot. Bonds1

About 2,3-dihydro-1,4-benzodioxin-3-ylthiourea

2,3-dihydro-1,4-benzodioxin-3-ylthiourea (PubChem CID 90944583) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylthiourea.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylthiourea
PubChem CID90944583
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylthiourea
SMILESNC(=S)NC1COc2ccccc2O1
InChIInChI=1S/C9H10N2O2S/c10-9(14)11-8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H3,10,11,14)
InChIKeyHKADZLGEEZZUHQ-UHFFFAOYSA-N
XLogP0.62
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
2-(2,3-dihydro-1,4-benzodioxin-3-ylamino)ethanol
CID 70091861
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7210185
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7203782
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride
CID 134109585
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
CID 8787298

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylthiourea?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylthiourea (CID 90944583) is 2,3-dihydro-1,4-benzodioxin-3-ylthiourea.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylthiourea?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylthiourea is NC(=S)NC1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylthiourea?
The InChIKey is HKADZLGEEZZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-9(14)11-8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H3,10,11,14).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylthiourea?
2,3-dihydro-1,4-benzodioxin-3-ylthiourea has a molecular weight of 210.26 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylthiourea is sourced from PubChem (CID 90944583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).