1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

C16H14Cl2N2O2S — CID 3604933

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESS=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-3-1-10(7-13(12)18)9-19-16(23)20-11-2-4-14-15(8-11)22-6-5-21-14/h1-4,7-8H,5-6,9H2,(H2,19,20,23)
InChIKeyIQMZFGRBEOOCMM-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.25
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 3604933) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID3604933
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESS=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14Cl2N2O2S/c17-12-3-1-10(7-13(12)18)9-19-16(23)20-11-2-4-14-15(8-11)22-6-5-21-14/h1-4,7-8H,5-6,9H2,(H2,19,20,23)
InChIKeyIQMZFGRBEOOCMM-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 4995858
1-(4-chlorophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 8768401
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724496
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
CID 126004026
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 3604933) is 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is S=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is IQMZFGRBEOOCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c17-12-3-1-10(7-13(12)18)9-19-16(23)20-11-2-4-14-15(8-11)22-6-5-21-14/h1-4,7-8H,5-6,9H2,(H2,19,20,23).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 369.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 3604933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).