S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate

C10H13N3OS — CID 169456990

IUPACS-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCNc1ncc(C=CCSC(C)=O)cn1
InChIInChI=1S/C10H13N3OS/c1-8(14)15-5-3-4-9-6-12-10(11-2)13-7-9/h3-4,6-7H,5H2,1-2H3,(H,11,12,13)
InChIKeyVQBVQUYNXBGPSA-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.81
Rot. Bonds4

About S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate

S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate (PubChem CID 169456990) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
PubChem CID169456990
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC NameS-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
SMILESCNc1ncc(C=CCSC(C)=O)cn1
InChIInChI=1S/C10H13N3OS/c1-8(14)15-5-3-4-9-6-12-10(11-2)13-7-9/h3-4,6-7H,5H2,1-2H3,(H,11,12,13)
InChIKeyVQBVQUYNXBGPSA-UHFFFAOYSA-N
XLogP1.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate (CID 169456990) is S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate is CNc1ncc(C=CCSC(C)=O)cn1.
What is the InChIKey of S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
The InChIKey is VQBVQUYNXBGPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-8(14)15-5-3-4-9-6-12-10(11-2)13-7-9/h3-4,6-7H,5H2,1-2H3,(H,11,12,13).
What are the key properties of S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate?
S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate has a molecular weight of 223.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).