2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide

C12H19N3O3S — CID 47152190

IUPAC2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C12H19N3O3S/c1-4-5-13-10(16)8-19-7-9-6-11(17)15(3)12(18)14(9)2/h6H,4-5,7-8H2,1-3H3,(H,13,16)
InChIKeySRPIEACLFUHWIY-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.16
Rot. Bonds6

About 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide

2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide (PubChem CID 47152190) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide
PubChem CID47152190
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C12H19N3O3S/c1-4-5-13-10(16)8-19-7-9-6-11(17)15(3)12(18)14(9)2/h6H,4-5,7-8H2,1-3H3,(H,13,16)
InChIKeySRPIEACLFUHWIY-UHFFFAOYSA-N
XLogP-0.16
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4(1H,3H)-Pyrimidinedione, 6-methyl-3-(2-((2-methylpropyl)thio)ethyl)-
CID 3073855
2,4(1H,3H)-Pyrimidinedione, 6-methyl-3-(2-((2-methylpropyl)sulfinyl)ethyl)-
CID 3075406
6-Methyl-1-(thietan-3-yl)pyrimidine-2,4(1h,3h)-dione
CID 72188456
6-Methyl-1-(1-oxothietan-3-yl)pyrimidine-2,4(1h,3h)-dione
CID 86765053
6-Methyl-3-(thietan-3-yl)pyrimidine-2,4(1h,3h)-dione
CID 134691315
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfonyl]-N-methylacetamide
CID 45810222
1-Isobutylthioethyl-6-methyluracil
CID 21154924
1,3-Bis-(omega-ethylaminopropyl)-6-methyluracil
CID 129868033
16-Methyl-7-thia-1,13-diazabicyclo[11.3.1]heptadec15-en-14,17-dione
CID 129870434
1,3-Dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione
CID 106429204
N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]-3-sulfanylpropanamide
CID 177680783
6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione
CID 18974300

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide (CID 47152190) is 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide is CCCNC(=O)CSCc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide?
The InChIKey is SRPIEACLFUHWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-5-13-10(16)8-19-7-9-6-11(17)15(3)12(18)14(9)2/h6H,4-5,7-8H2,1-3H3,(H,13,16).
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide?
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide has a molecular weight of 285.37 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-N-propylacetamide is sourced from PubChem (CID 47152190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).