S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate

C12H13N3O4S — CID 142489159

IUPACS-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCC#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H13N3O4S/c1-8(16)20-6-4-10(17)13-5-2-3-9-7-14-12(19)15-11(9)18/h7H,4-6H2,1H3,(H,13,17)(H2,14,15,18,19)
InChIKeyNVXBAZMQKHLMCW-UHFFFAOYSA-N
MW295.32 g/mol
LogP-0.80
Rot. Bonds4

About S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate

S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate (PubChem CID 142489159) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
PubChem CID142489159
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameS-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate
SMILESCC(=O)SCCC(=O)NCC#Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H13N3O4S/c1-8(16)20-6-4-10(17)13-5-2-3-9-7-14-12(19)15-11(9)18/h7H,4-6H2,1H3,(H,13,17)(H2,14,15,18,19)
InChIKeyNVXBAZMQKHLMCW-UHFFFAOYSA-N
XLogP-0.80
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate (CID 142489159) is S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate is CC(=O)SCCC(=O)NCC#Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
The InChIKey is NVXBAZMQKHLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8(16)20-6-4-10(17)13-5-2-3-9-7-14-12(19)15-11(9)18/h7H,4-6H2,1H3,(H,13,17)(H2,14,15,18,19).
What are the key properties of S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate?
S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate has a molecular weight of 295.32 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-ynylamino]-3-oxopropyl] ethanethioate is sourced from PubChem (CID 142489159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).