sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea

C21H41N4NaO8S2 — CID 159725827

About sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea

sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea (PubChem CID 159725827) has the molecular formula C21H41N4NaO8S2 and a molecular weight of 564.70 g/mol. Its IUPAC name is sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea.

Molecular Properties

• Compound Name: sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea
• PubChem CID: 159725827
• Molecular Formula: C21H41N4NaO8S2
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.23
• IUPAC Name: sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea
• SMILES: CCOC(=O)C(C(=O)OCC)C(C)C.CO.CSc1nc(O)c(C(C)C)c(=O)[nH]1.C[O-].NC(N)=S.[Na+]
• InChI: InChI=1S/C10H18O4.C8H12N2O2S.CH4N2S.CH4O.CH3O.Na/c1-5-13-9(11)8(7(3)4)10(12)14-6-2;1-4(2)5-6(11)9-8(13-3)10-7(5)12;2-1(3)4;2*1-2;/h7-8H,5-6H2,1-4H3;4H,1-3H3,(H2,9,10,11,12);(H4,2,3,4);2H,1H3;1H3;/q;;;;-1;+1
• InChIKey: NAPRQRNEWZRDAY-UHFFFAOYSA-N
• XLogP: -2.52
• TPSA: 213.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea?

The IUPAC name of sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea (CID 159725827) is sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea.

What is the SMILES notation for sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea?

The canonical SMILES for sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea is CCOC(=O)C(C(=O)OCC)C(C)C.CO.CSc1nc(O)c(C(C)C)c(=O)[nH]1.C[O-].NC(N)=S.[Na+].

What is the InChIKey of sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea?

The InChIKey is NAPRQRNEWZRDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C8H12N2O2S.CH4N2S.CH4O.CH3O.Na/c1-5-13-9(11)8(7(3)4)10(12)14-6-2;1-4(2)5-6(11)9-8(13-3)10-7(5)12;2-1(3)4;2*1-2;/h7-8H,5-6H2,1-4H3;4H,1-3H3,(H2,9,10,11,12);(H4,2,3,4);2H,1H3;1H3;/q;;;;-1;+1.

What are the key properties of sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea?

sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea has a molecular weight of 564.70 g/mol, XLogP of -2.52, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;diethyl 2-propan-2-ylpropanedioate;4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one;methanol;methanolate;thiourea is sourced from PubChem (CID 159725827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).