bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane

C48H74Al2N4O4S2 — CID 173447608

IUPACbis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane
SMILESCC(C)C[AlH]CC(C)C.CCC[AlH]CCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/2C17H20N2O2S.2C4H9.2C3H7.2Al.2H/c2*1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;2*1-4(2)3;2*1-3-2;;;;/h2*5-12H,3-4H2,1-2H3,(H2,18,19,22);2*4H,1H2,2-3H3;2*1,3H2,2H3;;;;
InChIKeyIEDMKKXINXFAPC-UHFFFAOYSA-N
MW889.24 g/mol
LogP13.24
Rot. Bonds20

About bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane

bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane (PubChem CID 173447608) has the molecular formula C48H74Al2N4O4S2 and a molecular weight of 889.24 g/mol. Its IUPAC name is bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane.

Molecular Properties

Compound Namebis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane
PubChem CID173447608
Molecular FormulaC48H74Al2N4O4S2
Molecular Weight889.24 g/mol
Exact Mass888.48
IUPAC Namebis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane
SMILESCC(C)C[AlH]CC(C)C.CCC[AlH]CCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/2C17H20N2O2S.2C4H9.2C3H7.2Al.2H/c2*1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;2*1-4(2)3;2*1-3-2;;;;/h2*5-12H,3-4H2,1-2H3,(H2,18,19,22);2*4H,1H2,2-3H3;2*1,3H2,2H3;;;;
InChIKeyIEDMKKXINXFAPC-UHFFFAOYSA-N
XLogP13.24
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.24
LogP ≤ 513.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
CID 173307637
1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol
CID 173409253
CID 87125510
CID 87125510
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984
1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
CID 173455048
1-(4-ethoxyphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615001
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane?
The IUPAC name of bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane (CID 173447608) is bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane.
What is the SMILES notation for bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane?
The canonical SMILES for bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane is CC(C)C[AlH]CC(C)C.CCC[AlH]CCC.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane?
The InChIKey is IEDMKKXINXFAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20N2O2S.2C4H9.2C3H7.2Al.2H/c2*1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;2*1-4(2)3;2*1-3-2;;;;/h2*5-12H,3-4H2,1-2H3,(H2,18,19,22);2*4H,1H2,2-3H3;2*1,3H2,2H3;;;;.
What are the key properties of bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane?
bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane has a molecular weight of 889.24 g/mol, XLogP of 13.24, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-bis(4-ethoxyphenyl)thiourea);bis(2-methylpropyl)alumane;dipropylalumane is sourced from PubChem (CID 173447608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).