2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone

C10H13N3OS — CID 1084805

IUPAC2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncccn1)N1CCCC1
InChIInChI=1S/C10H13N3OS/c14-9(13-6-1-2-7-13)8-15-10-11-4-3-5-12-10/h3-5H,1-2,6-8H2
InChIKeyWWDRXOKJTYLWTB-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.19
Rot. Bonds3

About 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone

2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 1084805) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID1084805
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ncccn1)N1CCCC1
InChIInChI=1S/C10H13N3OS/c14-9(13-6-1-2-7-13)8-15-10-11-4-3-5-12-10/h3-5H,1-2,6-8H2
InChIKeyWWDRXOKJTYLWTB-UHFFFAOYSA-N
XLogP1.19
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(propan-2-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3691663
N-cyclopentyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 16318744
2-[[4-Methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429070
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
1-(Azepan-1-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 2436244
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 16309822
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 16332413
N-(1,1-dioxothiolan-3-yl)-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 16332426
N-cyclohexyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 711869
5H-Thiazolo(3,2-a)pyrimidine-6-carboxamide, 2,3-dihydro-5-oxo-N-2-pyrimidinyl-
CID 13379284
1-(3-Methylpiperidin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 4433809
N-cyclopentyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 4618357

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone (CID 1084805) is 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ncccn1)N1CCCC1.
What is the InChIKey of 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is WWDRXOKJTYLWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c14-9(13-6-1-2-7-13)8-15-10-11-4-3-5-12-10/h3-5H,1-2,6-8H2.
What are the key properties of 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone?
2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 223.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1084805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).