1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea

C16H14Cl2N2O2S — CID 55433827

IUPAC1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
SMILESS=C(NCC1COc2ccccc2O1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N2O2S/c17-10-5-11(18)7-12(6-10)20-16(23)19-8-13-9-21-14-3-1-2-4-15(14)22-13/h1-7,13H,8-9H2,(H2,19,20,23)
InChIKeyGVIHVNWPZLMJJR-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.12
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea

1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea (PubChem CID 55433827) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
PubChem CID55433827
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
SMILESS=C(NCC1COc2ccccc2O1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N2O2S/c17-10-5-11(18)7-12(6-10)20-16(23)19-8-13-9-21-14-3-1-2-4-15(14)22-13/h1-7,13H,8-9H2,(H2,19,20,23)
InChIKeyGVIHVNWPZLMJJR-UHFFFAOYSA-N
XLogP4.12
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 4838392
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
CID 8000456
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethylphenyl)thiourea
CID 8660442
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide
CID 40562277
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea (CID 55433827) is 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea is S=C(NCC1COc2ccccc2O1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
The InChIKey is GVIHVNWPZLMJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c17-10-5-11(18)7-12(6-10)20-16(23)19-8-13-9-21-14-3-1-2-4-15(14)22-13/h1-7,13H,8-9H2,(H2,19,20,23).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?
1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea has a molecular weight of 369.27 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea is sourced from PubChem (CID 55433827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).