ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide

C11H20N4OS — CID 91285230

IUPACethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide
SMILESCC.CC.CC(=O)NC(=S)Nc1ncccn1
InChIInChI=1S/C7H8N4OS.2C2H6/c1-5(12)10-7(13)11-6-8-3-2-4-9-6;2*1-2/h2-4H,1H3,(H2,8,9,10,11,12,13);2*1-2H3
InChIKeyRYIMWQHXFJDDGI-UHFFFAOYSA-N
MW256.38 g/mol
LogP2.36
Rot. Bonds1

About ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide

ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide (PubChem CID 91285230) has the molecular formula C11H20N4OS and a molecular weight of 256.38 g/mol. Its IUPAC name is ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide.

Molecular Properties

Compound Nameethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide
PubChem CID91285230
Molecular FormulaC11H20N4OS
Molecular Weight256.38 g/mol
Exact Mass256.14
IUPAC Nameethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide
SMILESCC.CC.CC(=O)NC(=S)Nc1ncccn1
InChIInChI=1S/C7H8N4OS.2C2H6/c1-5(12)10-7(13)11-6-8-3-2-4-9-6;2*1-2/h2-4H,1H3,(H2,8,9,10,11,12,13);2*1-2H3
InChIKeyRYIMWQHXFJDDGI-UHFFFAOYSA-N
XLogP2.36
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide?
The IUPAC name of ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide (CID 91285230) is ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide.
What is the SMILES notation for ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide?
The canonical SMILES for ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide is CC.CC.CC(=O)NC(=S)Nc1ncccn1.
What is the InChIKey of ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide?
The InChIKey is RYIMWQHXFJDDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS.2C2H6/c1-5(12)10-7(13)11-6-8-3-2-4-9-6;2*1-2/h2-4H,1H3,(H2,8,9,10,11,12,13);2*1-2H3.
What are the key properties of ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide?
ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide has a molecular weight of 256.38 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide is sourced from PubChem (CID 91285230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).