N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H12N4O2S2 — CID 9144056

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H12N4O2S2/c15-6-8-21-11-4-2-1-3-10(11)17-13(20)9-22-14-16-7-5-12(19)18-14/h1-5,7H,8-9H2,(H,17,20)(H,16,18,19)
InChIKeyUPWSTOFFEJHVSQ-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.12
Rot. Bonds6

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 9144056) has the molecular formula C14H12N4O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID9144056
Molecular FormulaC14H12N4O2S2
Molecular Weight332.41 g/mol
Exact Mass332.04
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C14H12N4O2S2/c15-6-8-21-11-4-2-1-3-10(11)17-13(20)9-22-14-16-7-5-12(19)18-14/h1-5,7H,8-9H2,(H,17,20)(H,16,18,19)
InChIKeyUPWSTOFFEJHVSQ-UHFFFAOYSA-N
XLogP2.12
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2978535
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1286703
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 30052776
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 9144228
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7704690
N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351979
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
N-benzhydryl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2212940
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8629987
N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8633936
N-(3-acetamidophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 859978

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 9144056) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is N#CCSc1ccccc1NC(=O)CSc1nccc(=O)[nH]1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is UPWSTOFFEJHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S2/c15-6-8-21-11-4-2-1-3-10(11)17-13(20)9-22-14-16-7-5-12(19)18-14/h1-5,7H,8-9H2,(H,17,20)(H,16,18,19).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 332.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9144056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).