N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C16H16N4OS — CID 17453263

IUPACN-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc(C#N)cc2)nc(C)c1C
InChIInChI=1S/C16H16N4OS/c1-10-11(2)18-16(19-12(10)3)22-9-15(21)20-14-6-4-13(8-17)5-7-14/h4-7H,9H2,1-3H3,(H,20,21)
InChIKeyJJQKPUMDZVNTHX-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.00
Rot. Bonds4

About N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 17453263) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID17453263
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc(C#N)cc2)nc(C)c1C
InChIInChI=1S/C16H16N4OS/c1-10-11(2)18-16(19-12(10)3)22-9-15(21)20-14-6-4-13(8-17)5-7-14/h4-7H,9H2,1-3H3,(H,20,21)
InChIKeyJJQKPUMDZVNTHX-UHFFFAOYSA-N
XLogP3.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-[4-[(2R)-butan-2-yl]phenyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088078
N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 43016274
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809840
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-(4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112784330
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-cyanophenyl)acetamide
CID 79128325
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 684468
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 17453263) is N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2ccc(C#N)cc2)nc(C)c1C.
What is the InChIKey of N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JJQKPUMDZVNTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-11(2)18-16(19-12(10)3)22-9-15(21)20-14-6-4-13(8-17)5-7-14/h4-7H,9H2,1-3H3,(H,20,21).
What are the key properties of N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 312.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 17453263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).