N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide

C10H11FN4O3S — CID 20525088

IUPACN-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
SMILESN#CCCSCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H11FN4O3S/c11-7-6-15(10(18)14-8(7)16)9(17)13-3-5-19-4-1-2-12/h6H,1,3-5H2,(H,13,17)(H,14,16,18)
InChIKeyBMRZIEYCFANPSW-UHFFFAOYSA-N
MW286.29 g/mol
LogP-0.12
Rot. Bonds5

About N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide

N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 20525088) has the molecular formula C10H11FN4O3S and a molecular weight of 286.29 g/mol. Its IUPAC name is N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
PubChem CID20525088
Molecular FormulaC10H11FN4O3S
Molecular Weight286.29 g/mol
Exact Mass286.05
IUPAC NameN-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
SMILESN#CCCSCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H11FN4O3S/c11-7-6-15(10(18)14-8(7)16)9(17)13-3-5-19-4-1-2-12/h6H,1,3-5H2,(H,13,17)(H,14,16,18)
InChIKeyBMRZIEYCFANPSW-UHFFFAOYSA-N
XLogP-0.12
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide (CID 20525088) is N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide is N#CCCSCCNC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is BMRZIEYCFANPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O3S/c11-7-6-15(10(18)14-8(7)16)9(17)13-3-5-19-4-1-2-12/h6H,1,3-5H2,(H,13,17)(H,14,16,18).
What are the key properties of N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide?
N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 286.29 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylsulfanyl)ethyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 20525088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).