1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea

C17H17ClN2O2S — CID 4838392

IUPAC1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCC1COc2ccccc2O1
InChIInChI=1S/C17H17ClN2O2S/c1-11-13(18)5-4-6-14(11)20-17(23)19-9-12-10-21-15-7-2-3-8-16(15)22-12/h2-8,12H,9-10H2,1H3,(H2,19,20,23)
InChIKeyATPSBPZSJJADOL-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.77
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea

1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea (PubChem CID 4838392) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
PubChem CID4838392
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCC1COc2ccccc2O1
InChIInChI=1S/C17H17ClN2O2S/c1-11-13(18)5-4-6-14(11)20-17(23)19-9-12-10-21-15-7-2-3-8-16(15)22-12/h2-8,12H,9-10H2,1H3,(H2,19,20,23)
InChIKeyATPSBPZSJJADOL-UHFFFAOYSA-N
XLogP3.77
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethylphenyl)thiourea
CID 8660442
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
CID 8000456
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8553185
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575279
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076300
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea (CID 4838392) is 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea is Cc1c(Cl)cccc1NC(=S)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
The InChIKey is ATPSBPZSJJADOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-11-13(18)5-4-6-14(11)20-17(23)19-9-12-10-21-15-7-2-3-8-16(15)22-12/h2-8,12H,9-10H2,1H3,(H2,19,20,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea has a molecular weight of 348.86 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea is sourced from PubChem (CID 4838392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).