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

C18H20N2O2S — CID 19675076

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
SMILESCCc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O2S/c1-3-13-4-6-14(7-5-13)12(2)19-18(23)20-15-8-9-16-17(10-15)22-11-21-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyVNMFWEJVIOJXDV-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.03
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea (PubChem CID 19675076) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
PubChem CID19675076
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
SMILESCCc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O2S/c1-3-13-4-6-14(7-5-13)12(2)19-18(23)20-15-8-9-16-17(10-15)22-11-21-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,23)
InChIKeyVNMFWEJVIOJXDV-UHFFFAOYSA-N
XLogP4.03
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.03
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-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea (CID 19675076) is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea is CCc1ccc(C(C)NC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea?
The InChIKey is VNMFWEJVIOJXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-13-4-6-14(7-5-13)12(2)19-18(23)20-15-8-9-16-17(10-15)22-11-21-16/h4-10,12H,3,11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea has a molecular weight of 328.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea is sourced from PubChem (CID 19675076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).