1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea

C15H20N2O2S — CID 8787293

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CC)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O2S/c1-3-9-16-15(20)17(4-2)10-12-11-18-13-7-5-6-8-14(13)19-12/h3,5-8,12H,1,4,9-11H2,2H3,(H,16,20)/t12-/m0/s1
InChIKeyHNJYBGPDGWPHEK-LBPRGKRZSA-N
MW292.40 g/mol
LogP2.21
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea (PubChem CID 8787293) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea
PubChem CID8787293
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CC)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O2S/c1-3-9-16-15(20)17(4-2)10-12-11-18-13-7-5-6-8-14(13)19-12/h3,5-8,12H,1,4,9-11H2,2H3,(H,16,20)/t12-/m0/s1
InChIKeyHNJYBGPDGWPHEK-LBPRGKRZSA-N
XLogP2.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
CID 8787298
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
3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 7945176
3-(4-chlorophenyl)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789132
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea
CID 41071633
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea (CID 8787293) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea is C=CCNC(=S)N(CC)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea?
The InChIKey is HNJYBGPDGWPHEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-3-9-16-15(20)17(4-2)10-12-11-18-13-7-5-6-8-14(13)19-12/h3,5-8,12H,1,4,9-11H2,2H3,(H,16,20)/t12-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea has a molecular weight of 292.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea is sourced from PubChem (CID 8787293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).