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

C31H35AlN2O2S — CID 173455048

IUPAC1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
SMILESCCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.c1ccc(C[AlH]Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2O2S.2C7H7.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*1-7-5-3-2-4-6-7;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*2-6H,1H2;;
InChIKeyJBZLYFMAZDQPBA-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.12
Rot. Bonds10

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

1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane (PubChem CID 173455048) has the molecular formula C31H35AlN2O2S and a molecular weight of 526.68 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
PubChem CID173455048
Molecular FormulaC31H35AlN2O2S
Molecular Weight526.68 g/mol
Exact Mass526.22
IUPAC Name1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
SMILESCCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.c1ccc(C[AlH]Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2O2S.2C7H7.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*1-7-5-3-2-4-6-7;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*2-6H,1H2;;
InChIKeyJBZLYFMAZDQPBA-UHFFFAOYSA-N
XLogP7.12
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.12
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

1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
CID 87125510
CID 87125510
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1,3-bis(4-ethoxyphenyl)thiourea;dibutylalumane
CID 172999227
1,3-bis(4-ethoxyphenyl)thiourea;diethylalumane;dipropylalumane;phenol
CID 173409253
1-[(1R)-1,2-diphenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 6958648
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
CID 173307637
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane (CID 173455048) is 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane is CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.c1ccc(C[AlH]Cc2ccccc2)cc1.
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane?
The InChIKey is JBZLYFMAZDQPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.2C7H7.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*1-7-5-3-2-4-6-7;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*2-6H,1H2;;.
What are the key properties of 1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane?
1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane has a molecular weight of 526.68 g/mol, XLogP of 7.12, 10 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;dibenzylalumane is sourced from PubChem (CID 173455048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).