1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea

C15H16N2O3S — CID 4995858

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-12(20-10)9-16-15(21)17-11-3-5-13-14(8-11)19-7-6-18-13/h2-5,8H,6-7,9H2,1H3,(H2,16,17,21)
InChIKeyLNZKMHCSWSBLIH-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.85
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 4995858) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID4995858
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H16N2O3S/c1-10-2-4-12(20-10)9-16-15(21)17-11-3-5-13-14(8-11)19-7-6-18-13/h2-5,8H,6-7,9H2,1H3,(H2,16,17,21)
InChIKeyLNZKMHCSWSBLIH-UHFFFAOYSA-N
XLogP2.85
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea
CID 94087858
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-ethoxyphenyl)ethyl]thiourea
CID 3801056
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 4995858) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is LNZKMHCSWSBLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-2-4-12(20-10)9-16-15(21)17-11-3-5-13-14(8-11)19-7-6-18-13/h2-5,8H,6-7,9H2,1H3,(H2,16,17,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 304.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 4995858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).