3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea

C19H20F2N2O2S2 — CID 8682979

IUPAC3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H20F2N2O2S2/c1-2-23(11-14-12-24-16-5-3-4-6-17(16)25-14)19(26)22-13-7-9-15(10-8-13)27-18(20)21/h3-10,14,18H,2,11-12H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyIMJPFPCLPCWHNZ-AWEZNQCLSA-N
MW410.51 g/mol
LogP4.86
Rot. Bonds6

About 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea

3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea (PubChem CID 8682979) has the molecular formula C19H20F2N2O2S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
PubChem CID8682979
Molecular FormulaC19H20F2N2O2S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Name3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H20F2N2O2S2/c1-2-23(11-14-12-24-16-5-3-4-6-17(16)25-14)19(26)22-13-7-9-15(10-8-13)27-18(20)21/h3-10,14,18H,2,11-12H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyIMJPFPCLPCWHNZ-AWEZNQCLSA-N
XLogP4.86
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-phenylthiourea
CID 934671
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
CID 8787298
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 18082951
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea
CID 8787293
3-(4-chlorophenyl)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789132
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea
CID 41071633
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 43012531
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 2460183
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
CID 21148362
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea (CID 8682979) is 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea is CCN(C[C@H]1COc2ccccc2O1)C(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea?
The InChIKey is IMJPFPCLPCWHNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20F2N2O2S2/c1-2-23(11-14-12-24-16-5-3-4-6-17(16)25-14)19(26)22-13-7-9-15(10-8-13)27-18(20)21/h3-10,14,18H,2,11-12H2,1H3,(H,22,26)/t14-/m0/s1.
What are the key properties of 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea?
3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea has a molecular weight of 410.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea is sourced from PubChem (CID 8682979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).