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'}

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

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

Launch Full Analysis

Related Compounds

S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
N-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169465232
4-[2-(methylamino)pyrimidin-5-yl]but-3-enamide
CID 170797688
3-[2-(methylamino)pyrimidin-5-yl]prop-2-enoic acid
CID 53395808
S-[3-(5-methyl-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169456668
S-[3-(5-chloro-6-methoxy-3-pyridinyl)prop-2-enyl] ethanethioate
CID 169457285
5-(3-acetylsulfanylprop-1-enyl)-2-chloropyridine-3-carboxylic acid
CID 169457605
S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate
CID 169457942
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169457274
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(3-amino-5-chloro-2-pyridinyl)prop-2-enyl] ethanethioate
CID 169456828

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).