1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea

C14H20N2O2S — CID 8787298

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
SMILESCCNC(=S)N(CC)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H20N2O2S/c1-3-15-14(19)16(4-2)9-11-10-17-12-7-5-6-8-13(12)18-11/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,19)/t11-/m1/s1
InChIKeyCBEUMDUDJPOULX-LLVKDONJSA-N
MW280.39 g/mol
LogP2.04
Rot. Bonds4

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea (PubChem CID 8787298) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
PubChem CID8787298
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
SMILESCCNC(=S)N(CC)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H20N2O2S/c1-3-15-14(19)16(4-2)9-11-10-17-12-7-5-6-8-13(12)18-11/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,19)/t11-/m1/s1
InChIKeyCBEUMDUDJPOULX-LLVKDONJSA-N
XLogP2.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea
CID 8787293
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671
3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
CID 8682979
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 7945176
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-methoxy-2-methylpropanamide
CID 103872991
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 63036864
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea (CID 8787298) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea is CCNC(=S)N(CC)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea?
The InChIKey is CBEUMDUDJPOULX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-15-14(19)16(4-2)9-11-10-17-12-7-5-6-8-13(12)18-11/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,19)/t11-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea has a molecular weight of 280.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea is sourced from PubChem (CID 8787298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).