1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea

C18H20N2O3S — CID 100706242

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@H](C)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3S/c1-12-5-3-4-6-15(12)21-10-13(2)19-18(24)20-14-7-8-16-17(9-14)23-11-22-16/h3-9,13H,10-11H2,1-2H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyBNFSGVHYYAFKPM-ZDUSSCGKSA-N
MW344.44 g/mol
LogP3.48
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea (PubChem CID 100706242) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
PubChem CID100706242
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@H](C)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O3S/c1-12-5-3-4-6-15(12)21-10-13(2)19-18(24)20-14-7-8-16-17(9-14)23-11-22-16/h3-9,13H,10-11H2,1-2H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyBNFSGVHYYAFKPM-ZDUSSCGKSA-N
XLogP3.48
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)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-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217140
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
3-(1,3-benzodioxol-5-yl)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132652164
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea (CID 100706242) is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea is Cc1ccccc1OC[C@H](C)NC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The InChIKey is BNFSGVHYYAFKPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-5-3-4-6-15(12)21-10-13(2)19-18(24)20-14-7-8-16-17(9-14)23-11-22-16/h3-9,13H,10-11H2,1-2H3,(H2,19,20,24)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea has a molecular weight of 344.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100706242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).