N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C12H19N3O4S — CID 103767261

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCn1c(=O)ccn(CC(=O)NCCSCCCO)c1=O
InChIInChI=1S/C12H19N3O4S/c1-14-11(18)3-5-15(12(14)19)9-10(17)13-4-8-20-7-2-6-16/h3,5,16H,2,4,6-9H2,1H3,(H,13,17)
InChIKeyYHMDXACEUHLKHB-UHFFFAOYSA-N
MW301.37 g/mol
LogP-1.22
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 103767261) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID103767261
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCn1c(=O)ccn(CC(=O)NCCSCCCO)c1=O
InChIInChI=1S/C12H19N3O4S/c1-14-11(18)3-5-15(12(14)19)9-10(17)13-4-8-20-7-2-6-16/h3,5,16H,2,4,6-9H2,1H3,(H,13,17)
InChIKeyYHMDXACEUHLKHB-UHFFFAOYSA-N
XLogP-1.22
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 103767261) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide is Cn1c(=O)ccn(CC(=O)NCCSCCCO)c1=O.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is YHMDXACEUHLKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-14-11(18)3-5-15(12(14)19)9-10(17)13-4-8-20-7-2-6-16/h3,5,16H,2,4,6-9H2,1H3,(H,13,17).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 301.37 g/mol, XLogP of -1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 103767261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).