ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate

C8H14N2O2S — CID 5200502

IUPACethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSC1=NCCCN1
InChIInChI=1S/C8H14N2O2S/c1-2-12-7(11)6-13-8-9-4-3-5-10-8/h2-6H2,1H3,(H,9,10)
InChIKeyXIDLPNYHUJUDIC-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.63
Rot. Bonds3

About ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate

ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate (PubChem CID 5200502) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
PubChem CID5200502
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Nameethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate
SMILESCCOC(=O)CSC1=NCCCN1
InChIInChI=1S/C8H14N2O2S/c1-2-12-7(11)6-13-8-9-4-3-5-10-8/h2-6H2,1H3,(H,9,10)
InChIKeyXIDLPNYHUJUDIC-UHFFFAOYSA-N
XLogP0.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid
CID 3137296
Ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate hydrochloride
CID 129791622
Ethyl (1,4,5,6-tetrahydro-2-pyrimidinylthio)acetate hydrobromide
CID 129791936
Ethyl (4,5,6,7-tetrahydro-1h-1,3-diazepin-2-ylthio)acetate
CID 129792999
Methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
CID 123541293
ethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
CID 437647
2-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)acetate
CID 7175696
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7280515
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate;hydrochloride
CID 19240309
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
CID 19240310
2-(1,4,5,6-Tetrahydropyrimidin-3-ium-2-ylsulfanyl)acetate
CID 28305567
butyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate chloride
CID 49950894

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate (CID 5200502) is ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate is CCOC(=O)CSC1=NCCCN1.
What is the InChIKey of ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
The InChIKey is XIDLPNYHUJUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-2-12-7(11)6-13-8-9-4-3-5-10-8/h2-6H2,1H3,(H,9,10).
What are the key properties of ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate?
ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate has a molecular weight of 202.28 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetate is sourced from PubChem (CID 5200502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).