1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea

C18H20N2O3S — CID 17268941

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-21-15-7-4-13(5-8-15)12(2)19-18(24)20-14-6-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,24)
InChIKeyKEAHFNUFTLAXLE-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.86
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea (PubChem CID 17268941) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
PubChem CID17268941
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-21-15-7-4-13(5-8-15)12(2)19-18(24)20-14-6-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,24)
InChIKeyKEAHFNUFTLAXLE-UHFFFAOYSA-N
XLogP3.86
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.86
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-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea (CID 17268941) is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea is CCOc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
The InChIKey is KEAHFNUFTLAXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-21-15-7-4-13(5-8-15)12(2)19-18(24)20-14-6-9-16-17(10-14)23-11-22-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea has a molecular weight of 344.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 17268941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).