barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride

C19H28BaN2O3S — CID 173291202

IUPACbarium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
SMILESCCO.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C17H20N2O2S.C2H6O.Ba.2H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-2-3;;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);3H,2H2,1H3;;;/q;;+2;2*-1
InChIKeyMSAJJKIYFRPFIG-UHFFFAOYSA-N
MW501.84 g/mol
LogP4.14
Rot. Bonds6

About barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride

barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride (PubChem CID 173291202) has the molecular formula C19H28BaN2O3S and a molecular weight of 501.84 g/mol. Its IUPAC name is barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride.

Molecular Properties

Compound Namebarium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
PubChem CID173291202
Molecular FormulaC19H28BaN2O3S
Molecular Weight501.84 g/mol
Exact Mass502.09
IUPAC Namebarium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
SMILESCCO.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C17H20N2O2S.C2H6O.Ba.2H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-2-3;;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);3H,2H2,1H3;;;/q;;+2;2*-1
InChIKeyMSAJJKIYFRPFIG-UHFFFAOYSA-N
XLogP4.14
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.84
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984
1,3-bis(4-ethoxyphenyl)thiourea;dibutylalumane
CID 172999227
sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide
CID 173366694
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-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2210976
1,3-bis(4-ethoxyphenyl)thiourea;1-(cyclopenta-1,3-dien-1-ylmethyl)cyclopenta-1,3-diene;hafnium
CID 87980893
1,3-bis(4-ethoxyphenyl)thiourea;dibenzylalumane
CID 173455048

Frequently Asked Questions

What is the IUPAC name of barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride?
The IUPAC name of barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride (CID 173291202) is barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride.
What is the SMILES notation for barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride?
The canonical SMILES for barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride is CCO.CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride?
The InChIKey is MSAJJKIYFRPFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C2H6O.Ba.2H/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2;1-2-3;;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);3H,2H2,1H3;;;/q;;+2;2*-1.
What are the key properties of barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride?
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride has a molecular weight of 501.84 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride is sourced from PubChem (CID 173291202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).