4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide

C10H15N3OS — CID 24697814

IUPAC4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide
SMILESCc1cc(C)n(CCCC(N)=S)c(=O)n1
InChIInChI=1S/C10H15N3OS/c1-7-6-8(2)13(10(14)12-7)5-3-4-9(11)15/h6H,3-5H2,1-2H3,(H2,11,15)
InChIKeyKXKFKVBCKPCCKY-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.93
Rot. Bonds4

About 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide

4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide (PubChem CID 24697814) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide
PubChem CID24697814
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide
SMILESCc1cc(C)n(CCCC(N)=S)c(=O)n1
InChIInChI=1S/C10H15N3OS/c1-7-6-8(2)13(10(14)12-7)5-3-4-9(11)15/h6H,3-5H2,1-2H3,(H2,11,15)
InChIKeyKXKFKVBCKPCCKY-UHFFFAOYSA-N
XLogP0.93
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
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 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide?
The IUPAC name of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide (CID 24697814) is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide.
What is the SMILES notation for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide?
The canonical SMILES for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide is Cc1cc(C)n(CCCC(N)=S)c(=O)n1.
What is the InChIKey of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide?
The InChIKey is KXKFKVBCKPCCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-7-6-8(2)13(10(14)12-7)5-3-4-9(11)15/h6H,3-5H2,1-2H3,(H2,11,15).
What are the key properties of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide?
4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide has a molecular weight of 225.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanethioamide is sourced from PubChem (CID 24697814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).