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

C25H26N2O3S — CID 41071633

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea
SMILESCCCN(C[C@@H]1COc2ccccc2O1)C(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-2-16-27(17-22-18-28-23-10-6-7-11-24(23)30-22)25(31)26-19-12-14-21(15-13-19)29-20-8-4-3-5-9-20/h3-15,22H,2,16-18H2,1H3,(H,26,31)/t22-/m1/s1
InChIKeyCERYLEGTKYGNFA-JOCHJYFZSA-N
MW434.56 g/mol
LogP5.73
Rot. Bonds7

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

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea (PubChem CID 41071633) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea
PubChem CID41071633
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea
SMILESCCCN(C[C@@H]1COc2ccccc2O1)C(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-2-16-27(17-22-18-28-23-10-6-7-11-24(23)30-22)25(31)26-19-12-14-21(15-13-19)29-20-8-4-3-5-9-20/h3-15,22H,2,16-18H2,1H3,(H,26,31)/t22-/m1/s1
InChIKeyCERYLEGTKYGNFA-JOCHJYFZSA-N
XLogP5.73
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.73
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

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]-1-ethyl-3-phenylthiourea
CID 934671
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 7945176
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 2460183
3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
CID 8682979
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]-1,3-diethylthiourea
CID 8787298
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328
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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea (CID 41071633) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea is CCCN(C[C@@H]1COc2ccccc2O1)C(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea?
The InChIKey is CERYLEGTKYGNFA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-2-16-27(17-22-18-28-23-10-6-7-11-24(23)30-22)25(31)26-19-12-14-21(15-13-19)29-20-8-4-3-5-9-20/h3-15,22H,2,16-18H2,1H3,(H,26,31)/t22-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea has a molecular weight of 434.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-phenoxyphenyl)-1-propylthiourea is sourced from PubChem (CID 41071633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).