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

C29H43AlN2O2S — CID 173293068

IUPAC1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane
SMILESC1CCC([AlH]C2CCCCC2)CC1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C17H20N2O2S.2C6H11.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*1-2-4-6-5-3-1;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*1H,2-6H2;;
InChIKeyMKWWIBMWWCFAFR-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.22
Rot. Bonds8

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

1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane (PubChem CID 173293068) has the molecular formula C29H43AlN2O2S and a molecular weight of 510.72 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane
PubChem CID173293068
Molecular FormulaC29H43AlN2O2S
Molecular Weight510.72 g/mol
Exact Mass510.29
IUPAC Name1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane
SMILESC1CCC([AlH]C2CCCCC2)CC1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C17H20N2O2S.2C6H11.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*1-2-4-6-5-3-1;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*1H,2-6H2;;
InChIKeyMKWWIBMWWCFAFR-UHFFFAOYSA-N
XLogP8.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane (CID 173293068) is 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane is C1CCC([AlH]C2CCCCC2)CC1.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane?
The InChIKey is MKWWIBMWWCFAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.2C6H11.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*1-2-4-6-5-3-1;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);2*1H,2-6H2;;.
What are the key properties of 1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane?
1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane has a molecular weight of 510.72 g/mol, XLogP of 8.22, 8 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;dicyclohexylalumane is sourced from PubChem (CID 173293068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).