N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide

C14H12N4OS — CID 63698519

IUPACN-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide
SMILESN#Cc1ccc(NC(=O)CCSc2ccncn2)cc1
InChIInChI=1S/C14H12N4OS/c15-9-11-1-3-12(4-2-11)18-13(19)6-8-20-14-5-7-16-10-17-14/h1-5,7,10H,6,8H2,(H,18,19)
InChIKeyOOYPUGJCBPIYKU-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.47
Rot. Bonds5

About N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide

N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide (PubChem CID 63698519) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide
PubChem CID63698519
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC NameN-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide
SMILESN#Cc1ccc(NC(=O)CCSc2ccncn2)cc1
InChIInChI=1S/C14H12N4OS/c15-9-11-1-3-12(4-2-11)18-13(19)6-8-20-14-5-7-16-10-17-14/h1-5,7,10H,6,8H2,(H,18,19)
InChIKeyOOYPUGJCBPIYKU-UHFFFAOYSA-N
XLogP2.47
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide?
The IUPAC name of N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide (CID 63698519) is N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide?
The canonical SMILES for N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide is N#Cc1ccc(NC(=O)CCSc2ccncn2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide?
The InChIKey is OOYPUGJCBPIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c15-9-11-1-3-12(4-2-11)18-13(19)6-8-20-14-5-7-16-10-17-14/h1-5,7,10H,6,8H2,(H,18,19).
What are the key properties of N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide?
N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide has a molecular weight of 284.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide is sourced from PubChem (CID 63698519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).