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

C17H20N2NdO2S — CID 87072028

IUPAC1,3-bis(4-ethoxyphenyl)thiourea;neodymium
SMILESCCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Nd]
InChIInChI=1S/C17H20N2O2S.Nd/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);
InChIKeyCNYYRWMCSYGNQX-UHFFFAOYSA-N
MW460.67 g/mol
LogP4.29
Rot. Bonds6

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

1,3-bis(4-ethoxyphenyl)thiourea;neodymium (PubChem CID 87072028) has the molecular formula C17H20N2NdO2S and a molecular weight of 460.67 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)thiourea;neodymium.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)thiourea;neodymium
PubChem CID87072028
Molecular FormulaC17H20N2NdO2S
Molecular Weight460.67 g/mol
Exact Mass458.03
IUPAC Name1,3-bis(4-ethoxyphenyl)thiourea;neodymium
SMILESCCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Nd]
InChIInChI=1S/C17H20N2O2S.Nd/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);
InChIKeyCNYYRWMCSYGNQX-UHFFFAOYSA-N
XLogP4.29
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 54.29
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
CID 87125510
CID 87125510
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;dibutylalumane
CID 172999227
1,3-bis(4-ethoxyphenyl)thiourea;dipentylalumane
CID 173307637
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium
CID 87980893
1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2210976
1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
CID 173455048
methyl N-(4-ethoxyphenyl)carbamodithioate
CID 3032585

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;neodymium?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)thiourea;neodymium (CID 87072028) is 1,3-bis(4-ethoxyphenyl)thiourea;neodymium.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)thiourea;neodymium?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)thiourea;neodymium is CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Nd].
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)thiourea;neodymium?
The InChIKey is CNYYRWMCSYGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.Nd/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);.
What are the key properties of 1,3-bis(4-ethoxyphenyl)thiourea;neodymium?
1,3-bis(4-ethoxyphenyl)thiourea;neodymium has a molecular weight of 460.67 g/mol, XLogP of 4.29, 6 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;neodymium is sourced from PubChem (CID 87072028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).