3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide

C14H16N4O2S — CID 136973109

IUPAC3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide
SMILESCOc1c(N(CCC(N)=S)c2ccccc2)nc[nH]c1=O
InChIInChI=1S/C14H16N4O2S/c1-20-12-13(16-9-17-14(12)19)18(8-7-11(15)21)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,21)(H,16,17,19)
InChIKeyYAPLYZYSFLZAQO-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.59
Rot. Bonds6

About 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide

3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide (PubChem CID 136973109) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide.

Molecular Properties

Compound Name3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide
PubChem CID136973109
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide
SMILESCOc1c(N(CCC(N)=S)c2ccccc2)nc[nH]c1=O
InChIInChI=1S/C14H16N4O2S/c1-20-12-13(16-9-17-14(12)19)18(8-7-11(15)21)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,21)(H,16,17,19)
InChIKeyYAPLYZYSFLZAQO-UHFFFAOYSA-N
XLogP1.59
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide?
The IUPAC name of 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide (CID 136973109) is 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide.
What is the SMILES notation for 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide?
The canonical SMILES for 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide is COc1c(N(CCC(N)=S)c2ccccc2)nc[nH]c1=O.
What is the InChIKey of 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide?
The InChIKey is YAPLYZYSFLZAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-20-12-13(16-9-17-14(12)19)18(8-7-11(15)21)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,21)(H,16,17,19).
What are the key properties of 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide?
3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide has a molecular weight of 304.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide is sourced from PubChem (CID 136973109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).