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

C16H15FN2O2S — CID 8000456

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H15FN2O2S/c17-12-5-1-2-6-13(12)19-16(22)18-9-11-10-20-14-7-3-4-8-15(14)21-11/h1-8,11H,9-10H2,(H2,18,19,22)/t11-/m1/s1
InChIKeyHDJUPTFRPVYDIJ-LLVKDONJSA-N
MW318.37 g/mol
LogP2.95
Rot. Bonds3

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

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea (PubChem CID 8000456) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
PubChem CID8000456
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H15FN2O2S/c17-12-5-1-2-6-13(12)19-16(22)18-9-11-10-20-14-7-3-4-8-15(14)21-11/h1-8,11H,9-10H2,(H2,18,19,22)/t11-/m1/s1
InChIKeyHDJUPTFRPVYDIJ-LLVKDONJSA-N
XLogP2.95
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.95
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

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethylphenyl)thiourea
CID 8660442
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 4838392
1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 55433827
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
1-(2-chloro-6-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108896647
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 98309854

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea (CID 8000456) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is HDJUPTFRPVYDIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c17-12-5-1-2-6-13(12)19-16(22)18-9-11-10-20-14-7-3-4-8-15(14)21-11/h1-8,11H,9-10H2,(H2,18,19,22)/t11-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 318.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 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]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8000456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).