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

C20H24N2O4S — CID 100733980

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H24N2O4S/c1-4-15(13-5-7-16(23-2)18(11-13)24-3)22-20(27)21-14-6-8-17-19(12-14)26-10-9-25-17/h5-8,11-12,15H,4,9-10H2,1-3H3,(H2,21,22,27)/t15-/m1/s1
InChIKeySBWBQVUBNXHMBJ-OAHLLOKOSA-N
MW388.49 g/mol
LogP3.91
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea (PubChem CID 100733980) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
PubChem CID100733980
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H24N2O4S/c1-4-15(13-5-7-16(23-2)18(11-13)24-3)22-20(27)21-14-6-8-17-19(12-14)26-10-9-25-17/h5-8,11-12,15H,4,9-10H2,1-3H3,(H2,21,22,27)/t15-/m1/s1
InChIKeySBWBQVUBNXHMBJ-OAHLLOKOSA-N
XLogP3.91
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylphenyl)propyl]thiourea
CID 100650540
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylsulfonylphenyl)propyl]thiourea
CID 100735434
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea (CID 100733980) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea is CC[C@@H](NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
The InChIKey is SBWBQVUBNXHMBJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-4-15(13-5-7-16(23-2)18(11-13)24-3)22-20(27)21-14-6-8-17-19(12-14)26-10-9-25-17/h5-8,11-12,15H,4,9-10H2,1-3H3,(H2,21,22,27)/t15-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea has a molecular weight of 388.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100733980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).