1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane

C27H43AlN2O2S — CID 173307637

IUPAC1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
SMILESCCCCC[AlH]CCCCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C17H20N2O2S.2C5H11.Al.H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;2*1-3-5-4-2;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*1,3-5H2,2H3;;
InChIKeyMMZIFUCRFHLEKK-UHFFFAOYSA-N
MW486.70 g/mol
LogP7.93
Rot. Bonds14

About 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane

1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane (PubChem CID 173307637) has the molecular formula C27H43AlN2O2S and a molecular weight of 486.70 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
PubChem CID173307637
Molecular FormulaC27H43AlN2O2S
Molecular Weight486.70 g/mol
Exact Mass486.29
IUPAC Name1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
SMILESCCCCC[AlH]CCCCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C17H20N2O2S.2C5H11.Al.H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;2*1-3-5-4-2;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*1,3-5H2,2H3;;
InChIKeyMMZIFUCRFHLEKK-UHFFFAOYSA-N
XLogP7.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
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
bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane
CID 173447608
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol
CID 173409253
1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
CID 173455048
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984
1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium
CID 87980893

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane (CID 173307637) is 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane is CCCCC[AlH]CCCCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane?
The InChIKey is MMZIFUCRFHLEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.2C5H11.Al.H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;2*1-3-5-4-2;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*1,3-5H2,2H3;;.
What are the key properties of 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane?
1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane has a molecular weight of 486.70 g/mol, XLogP of 7.93, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane is sourced from PubChem (CID 173307637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).