N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide

C12H14N4OS — CID 4817173

IUPACN-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC(C#N)(NC(=O)CSc1ncccn1)C1CC1
InChIInChI=1S/C12H14N4OS/c1-12(8-13,9-3-4-9)16-10(17)7-18-11-14-5-2-6-15-11/h2,5-6,9H,3-4,7H2,1H3,(H,16,17)
InChIKeyFXBVAJJYAUVPDM-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.38
Rot. Bonds5

About N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 4817173) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID4817173
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC(C#N)(NC(=O)CSc1ncccn1)C1CC1
InChIInChI=1S/C12H14N4OS/c1-12(8-13,9-3-4-9)16-10(17)7-18-11-14-5-2-6-15-11/h2,5-6,9H,3-4,7H2,1H3,(H,16,17)
InChIKeyFXBVAJJYAUVPDM-UHFFFAOYSA-N
XLogP1.38
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(tert-butylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2403031
N-(3-methylbutylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2474912
N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 4819460
N-tert-butyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 702529
N-cyclopropyl-2-pyrimidin-2-ylsulfanylacetamide
CID 1084809
N-(1-cyano-1-cyclopropylethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 133804363
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026458
N-(1-cyanocyclopentyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 4825115
N-(tert-butyl)-2-((4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl)thio)acetamide
CID 49663289
N-[(2S)-3-methylbutan-2-yl]-2-pyrimidin-2-ylsulfanylacetamide
CID 2645538
N-[(2R)-3-methylbutan-2-yl]-2-pyrimidin-2-ylsulfanylacetamide
CID 2645539
N-propan-2-yl-2-pyrimidin-2-ylsulfanylacetamide
CID 2693164

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 4817173) is N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide is CC(C#N)(NC(=O)CSc1ncccn1)C1CC1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is FXBVAJJYAUVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-12(8-13,9-3-4-9)16-10(17)7-18-11-14-5-2-6-15-11/h2,5-6,9H,3-4,7H2,1H3,(H,16,17).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 262.34 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 4817173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).