1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol

C33H52Al2N2O3S — CID 173409253

IUPAC1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol
SMILESCCC[AlH]CCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.CC[AlH]CC.Oc1ccccc1
InChIInChI=1S/C17H20N2O2S.C6H6O.2C3H7.2C2H5.2Al.2H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2;;;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-5,7H;2*1,3H2,2H3;2*1H2,2H3;;;;
InChIKeyJWSYHKCDOZCZNG-UHFFFAOYSA-N
MW610.82 g/mol
LogP9.06
Rot. Bonds12

About 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol

1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol (PubChem CID 173409253) has the molecular formula C33H52Al2N2O3S and a molecular weight of 610.82 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol
PubChem CID173409253
Molecular FormulaC33H52Al2N2O3S
Molecular Weight610.82 g/mol
Exact Mass610.33
IUPAC Name1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol
SMILESCCC[AlH]CCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.CC[AlH]CC.Oc1ccccc1
InChIInChI=1S/C17H20N2O2S.C6H6O.2C3H7.2C2H5.2Al.2H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2;;;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-5,7H;2*1,3H2,2H3;2*1H2,2H3;;;;
InChIKeyJWSYHKCDOZCZNG-UHFFFAOYSA-N
XLogP9.06
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-ethoxyphenyl)thiourea;dibutylalumane
CID 172999227
bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane
CID 173447608
1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
CID 173307637
1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
CID 173455048
CID 87125510
CID 87125510
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol (CID 173409253) is 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol is CCC[AlH]CCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.CC[AlH]CC.Oc1ccccc1.
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol?
The InChIKey is JWSYHKCDOZCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C6H6O.2C3H7.2C2H5.2Al.2H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2;;;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-5,7H;2*1,3H2,2H3;2*1H2,2H3;;;;.
What are the key properties of 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol?
1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol has a molecular weight of 610.82 g/mol, XLogP of 9.06, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol is sourced from PubChem (CID 173409253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).