N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide

C14H18N4OS — CID 4819460

IUPACN-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCC(Sc1ncccn1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C14H18N4OS/c1-11(20-13-16-8-5-9-17-13)12(19)18-14(10-15)6-3-2-4-7-14/h5,8-9,11H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyVWMDOSKRIFDWHR-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.30
Rot. Bonds4

About N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide

N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide (PubChem CID 4819460) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide
PubChem CID4819460
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCC(Sc1ncccn1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C14H18N4OS/c1-11(20-13-16-8-5-9-17-13)12(19)18-14(10-15)6-3-2-4-7-14/h5,8-9,11H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyVWMDOSKRIFDWHR-UHFFFAOYSA-N
XLogP2.30
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-N-(cyanomethyl)-2-[(pyrimidin-2-ylsulfanyl)methyl]cyclohexane-1-carboxamide
CID 10308326
N-(tert-butylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2403031
N-(2,3-dimethylcyclohexyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 16303703
N-cyclopentyl-2-pyrimidin-2-ylsulfanylpropanamide
CID 16318744
1-[(Pyrimidin-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 752300
N-cyclohexyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 711869
N-tert-butyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 702529
N-cycloheptyl-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 1084872
N-(cyclohexylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2634383
N-bicyclo[2.2.1]hept-2-yl-2-(2-pyrimidinylthio)acetamide
CID 2976972
N-(1-adamantyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 4233963
N-(1-cyano-1-cyclopropylethyl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 4817173

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide (CID 4819460) is N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide is CC(Sc1ncccn1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide?
The InChIKey is VWMDOSKRIFDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-11(20-13-16-8-5-9-17-13)12(19)18-14(10-15)6-3-2-4-7-14/h5,8-9,11H,2-4,6-7H2,1H3,(H,18,19).
What are the key properties of N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide?
N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide has a molecular weight of 290.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-pyrimidin-2-ylsulfanylpropanamide is sourced from PubChem (CID 4819460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).