3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea

C17H17ClN2O2S — CID 8676775

IUPAC3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-20(17(23)19-14-5-3-13(18)4-6-14)11-12-2-7-15-16(10-12)22-9-8-21-15/h2-7,10H,8-9,11H2,1H3,(H,19,23)
InChIKeyQBARTQXWILUITO-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.94
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea

3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea (PubChem CID 8676775) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
PubChem CID8676775
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-20(17(23)19-14-5-3-13(18)4-6-14)11-12-2-7-15-16(10-12)22-9-8-21-15/h2-7,10H,8-9,11H2,1H3,(H,19,23)
InChIKeyQBARTQXWILUITO-UHFFFAOYSA-N
XLogP3.94
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.94
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

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
CID 8676777
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 9357109
1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 8768401
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2,3-dimethylphenyl)-1-methylthiourea
CID 8654213
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea (CID 8676775) is 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea is CN(Cc1ccc2c(c1)OCCO2)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea?
The InChIKey is QBARTQXWILUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-20(17(23)19-14-5-3-13(18)4-6-14)11-12-2-7-15-16(10-12)22-9-8-21-15/h2-7,10H,8-9,11H2,1H3,(H,19,23).
What are the key properties of 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea?
3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea has a molecular weight of 348.86 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea is sourced from PubChem (CID 8676775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).