4-(2-oxopyrimidin-1-yl)butanethioamide

C8H11N3OS — CID 24711473

IUPAC4-(2-oxopyrimidin-1-yl)butanethioamide
SMILESNC(=S)CCCn1cccnc1=O
InChIInChI=1S/C8H11N3OS/c9-7(13)3-1-5-11-6-2-4-10-8(11)12/h2,4,6H,1,3,5H2,(H2,9,13)
InChIKeyIJZGBFYZCNPOLS-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.31
Rot. Bonds4

About 4-(2-oxopyrimidin-1-yl)butanethioamide

4-(2-oxopyrimidin-1-yl)butanethioamide (PubChem CID 24711473) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-(2-oxopyrimidin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(2-oxopyrimidin-1-yl)butanethioamide
PubChem CID24711473
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name4-(2-oxopyrimidin-1-yl)butanethioamide
SMILESNC(=S)CCCn1cccnc1=O
InChIInChI=1S/C8H11N3OS/c9-7(13)3-1-5-11-6-2-4-10-8(11)12/h2,4,6H,1,3,5H2,(H2,9,13)
InChIKeyIJZGBFYZCNPOLS-UHFFFAOYSA-N
XLogP0.31
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.31
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-(2-oxopyrimidin-1-yl)butanethioamide?
The IUPAC name of 4-(2-oxopyrimidin-1-yl)butanethioamide (CID 24711473) is 4-(2-oxopyrimidin-1-yl)butanethioamide.
What is the SMILES notation for 4-(2-oxopyrimidin-1-yl)butanethioamide?
The canonical SMILES for 4-(2-oxopyrimidin-1-yl)butanethioamide is NC(=S)CCCn1cccnc1=O.
What is the InChIKey of 4-(2-oxopyrimidin-1-yl)butanethioamide?
The InChIKey is IJZGBFYZCNPOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c9-7(13)3-1-5-11-6-2-4-10-8(11)12/h2,4,6H,1,3,5H2,(H2,9,13).
What are the key properties of 4-(2-oxopyrimidin-1-yl)butanethioamide?
4-(2-oxopyrimidin-1-yl)butanethioamide has a molecular weight of 197.26 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopyrimidin-1-yl)butanethioamide is sourced from PubChem (CID 24711473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).