2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide

C9H13N3O2S — CID 66112760

IUPAC2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide
SMILESO=C(CSCCCO)Nc1ncccn1
InChIInChI=1S/C9H13N3O2S/c13-5-2-6-15-7-8(14)12-9-10-3-1-4-11-9/h1,3-4,13H,2,5-7H2,(H,10,11,12,14)
InChIKeyXVQUYTHIKCBBBS-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.53
Rot. Bonds6

About 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide

2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide (PubChem CID 66112760) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide
PubChem CID66112760
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide
SMILESO=C(CSCCCO)Nc1ncccn1
InChIInChI=1S/C9H13N3O2S/c13-5-2-6-15-7-8(14)12-9-10-3-1-4-11-9/h1,3-4,13H,2,5-7H2,(H,10,11,12,14)
InChIKeyXVQUYTHIKCBBBS-UHFFFAOYSA-N
XLogP0.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
CID 4167092
2-(2-amino-2-methylpropyl)sulfanyl-N-pyrimidin-2-ylacetamide
CID 66222087
2-(2-aminopropylsulfanyl)-N-pyrimidin-2-ylacetamide
CID 66217003
N-(2-fluorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 60623801
2-(2-aminobutylsulfanyl)-N-pyrimidin-2-ylacetamide
CID 66228013
2-(3-hydroxypropylsulfanyl)-N-(2,4,6-trichlorophenyl)acetamide
CID 66114967
N-(4-amino-2-chlorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114723
N-(5-amino-2-methylphenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66115840
N-(5-amino-2-fluorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66116080
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate
CID 65211793
N-(5-fluoro-2-methylphenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127421
2-(3-hydroxypropylsulfanyl)-N-(2-phenylsulfanylethyl)acetamide
CID 66126582

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide (CID 66112760) is 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide is O=C(CSCCCO)Nc1ncccn1.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide?
The InChIKey is XVQUYTHIKCBBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-5-2-6-15-7-8(14)12-9-10-3-1-4-11-9/h1,3-4,13H,2,5-7H2,(H,10,11,12,14).
What are the key properties of 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide?
2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide has a molecular weight of 227.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 66112760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).