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

C19H22N2O4S — CID 100580045

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(OC[C@@H](C)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H22N2O4S/c1-13(12-25-16-6-4-15(22-2)5-7-16)20-19(26)21-14-3-8-17-18(11-14)24-10-9-23-17/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,21,26)/t13-/m1/s1
InChIKeyILUOFDWWWDAEMQ-CYBMUJFWSA-N
MW374.46 g/mol
LogP3.22
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea (PubChem CID 100580045) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
PubChem CID100580045
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(OC[C@@H](C)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H22N2O4S/c1-13(12-25-16-6-4-15(22-2)5-7-16)20-19(26)21-14-3-8-17-18(11-14)24-10-9-23-17/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,21,26)/t13-/m1/s1
InChIKeyILUOFDWWWDAEMQ-CYBMUJFWSA-N
XLogP3.22
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217140
1-(3-fluorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579956
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea
CID 6975982

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea (CID 100580045) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea is COc1ccc(OC[C@@H](C)NC(=S)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The InChIKey is ILUOFDWWWDAEMQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13(12-25-16-6-4-15(22-2)5-7-16)20-19(26)21-14-3-8-17-18(11-14)24-10-9-23-17/h3-8,11,13H,9-10,12H2,1-2H3,(H2,20,21,26)/t13-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea has a molecular weight of 374.46 g/mol, XLogP of 3.22, 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-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100580045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).