1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea

C19H22N2O2S — CID 100650540

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-16(14-6-4-13(2)5-7-14)21-19(24)20-15-8-9-17-18(12-15)23-11-10-22-17/h4-9,12,16H,3,10-11H2,1-2H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyQTHASUBQGJUTSH-INIZCTEOSA-N
MW342.46 g/mol
LogP4.20
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea (PubChem CID 100650540) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
PubChem CID100650540
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-16(14-6-4-13(2)5-7-14)21-19(24)20-15-8-9-17-18(12-15)23-11-10-22-17/h4-9,12,16H,3,10-11H2,1-2H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyQTHASUBQGJUTSH-INIZCTEOSA-N
XLogP4.20
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.20
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215789
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650729
1-(3,4-dichlorophenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 27519171
1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 27519172
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea (CID 100650540) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The InChIKey is QTHASUBQGJUTSH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-16(14-6-4-13(2)5-7-14)21-19(24)20-15-8-9-17-18(12-15)23-11-10-22-17/h4-9,12,16H,3,10-11H2,1-2H3,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea has a molecular weight of 342.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100650540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).