3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide

C9H14N4OS — CID 136973209

IUPAC3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H14N4OS/c1-6(3-7(10)15)13(2)8-4-9(14)12-5-11-8/h4-6H,3H2,1-2H3,(H2,10,15)(H,11,12,14)
InChIKeyWSOREEHCHRTKCJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.27
Rot. Bonds4

About 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide

3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide (PubChem CID 136973209) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide
PubChem CID136973209
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H14N4OS/c1-6(3-7(10)15)13(2)8-4-9(14)12-5-11-8/h4-6H,3H2,1-2H3,(H2,10,15)(H,11,12,14)
InChIKeyWSOREEHCHRTKCJ-UHFFFAOYSA-N
XLogP0.27
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.27
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 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide?
The IUPAC name of 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide (CID 136973209) is 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide?
The canonical SMILES for 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide is CC(CC(N)=S)N(C)c1cc(=O)[nH]cn1.
What is the InChIKey of 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide?
The InChIKey is WSOREEHCHRTKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-6(3-7(10)15)13(2)8-4-9(14)12-5-11-8/h4-6H,3H2,1-2H3,(H2,10,15)(H,11,12,14).
What are the key properties of 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide?
3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide has a molecular weight of 226.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanethioamide is sourced from PubChem (CID 136973209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).