3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea

C20H23ClN2O2S — CID 8789170

IUPAC3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
SMILESCCCN(C[C@H]1COc2ccccc2O1)C(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O2S/c1-3-10-23(20(26)22-15-9-8-14(2)17(21)11-15)12-16-13-24-18-6-4-5-7-19(18)25-16/h4-9,11,16H,3,10,12-13H2,1-2H3,(H,22,26)/t16-/m0/s1
InChIKeyPSWUUKMNRBOOOD-INIZCTEOSA-N
MW390.94 g/mol
LogP4.90
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea

3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea (PubChem CID 8789170) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
PubChem CID8789170
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
SMILESCCCN(C[C@H]1COc2ccccc2O1)C(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O2S/c1-3-10-23(20(26)22-15-9-8-14(2)17(21)11-15)12-16-13-24-18-6-4-5-7-19(18)25-16/h4-9,11,16H,3,10,12-13H2,1-2H3,(H,22,26)/t16-/m0/s1
InChIKeyPSWUUKMNRBOOOD-INIZCTEOSA-N
XLogP4.90
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3-(4-phenoxyphenyl)-1-propylthiourea
CID 41071633
3-cyclopropyl-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 7945176
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-phenylthiourea
CID 934671
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
3-[4-(difluoromethylsulfanyl)phenyl]-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethylthiourea
CID 8682979
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1,3-diethylthiourea
CID 8787298
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methoxyphenyl)-1-methylthiourea
CID 2460183
2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide
CID 55836454
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-prop-2-enylthiourea
CID 8787293
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea (CID 8789170) is 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea is CCCN(C[C@H]1COc2ccccc2O1)C(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
The InChIKey is PSWUUKMNRBOOOD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-3-10-23(20(26)22-15-9-8-14(2)17(21)11-15)12-16-13-24-18-6-4-5-7-19(18)25-16/h4-9,11,16H,3,10,12-13H2,1-2H3,(H,22,26)/t16-/m0/s1.
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea?
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea has a molecular weight of 390.94 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea is sourced from PubChem (CID 8789170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).