sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide

C21H29N2NaO4S2 — CID 173366694

IUPACsodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide
SMILESCCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.O=S1(=O)CCCC1.[H-].[Na+]
InChIInChI=1S/C17H20N2O2S.C4H8O2S.Na.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;5-7(6)3-1-2-4-7;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-4H2;;/q;;+1;-1
InChIKeyYSBUQVVDADMYCH-UHFFFAOYSA-N
MW460.60 g/mol
LogP1.60
Rot. Bonds6

About sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide

sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide (PubChem CID 173366694) has the molecular formula C21H29N2NaO4S2 and a molecular weight of 460.60 g/mol. Its IUPAC name is sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide.

Molecular Properties

Compound Namesodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide
PubChem CID173366694
Molecular FormulaC21H29N2NaO4S2
Molecular Weight460.60 g/mol
Exact Mass460.15
IUPAC Namesodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide
SMILESCCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.O=S1(=O)CCCC1.[H-].[Na+]
InChIInChI=1S/C17H20N2O2S.C4H8O2S.Na.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;5-7(6)3-1-2-4-7;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-4H2;;/q;;+1;-1
InChIKeyYSBUQVVDADMYCH-UHFFFAOYSA-N
XLogP1.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
CID 87125510
CID 87125510
1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane
CID 173293068
1-(4-ethoxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100766452
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
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
1,3-bis(4-ethoxyphenyl)thiourea;dibutylalumane
CID 172999227

Frequently Asked Questions

What is the IUPAC name of sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide?
The IUPAC name of sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide (CID 173366694) is sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide.
What is the SMILES notation for sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide?
The canonical SMILES for sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide is CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1.O=S1(=O)CCCC1.[H-].[Na+].
What is the InChIKey of sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide?
The InChIKey is YSBUQVVDADMYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S.C4H8O2S.Na.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;5-7(6)3-1-2-4-7;;/h5-12H,3-4H2,1-2H3,(H2,18,19,22);1-4H2;;/q;;+1;-1.
What are the key properties of sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide?
sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide has a molecular weight of 460.60 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3-bis(4-ethoxyphenyl)thiourea;hydride;thiolane 1,1-dioxide is sourced from PubChem (CID 173366694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).