1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine

C9H13N3O2S — CID 62760025

IUPAC1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccncn2)C1
InChIInChI=1S/C9H13N3O2S/c13-15(14)4-2-9(6-15)11-5-8-1-3-10-7-12-8/h1,3,7,9,11H,2,4-6H2
InChIKeyPSKNYWUAOLJDPC-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.25
Rot. Bonds3

About 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine

1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine (PubChem CID 62760025) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine
PubChem CID62760025
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccncn2)C1
InChIInChI=1S/C9H13N3O2S/c13-15(14)4-2-9(6-15)11-5-8-1-3-10-7-12-8/h1,3,7,9,11H,2,4-6H2
InChIKeyPSKNYWUAOLJDPC-UHFFFAOYSA-N
XLogP-0.25
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyrimidin-4-ylmethyl)oxan-3-amine
CID 63360348
N-(pyrimidin-4-ylmethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 62747106
3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
CID 65066829
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
3-phenyl-N-(pyrimidin-4-ylmethyl)cyclobutan-1-amine
CID 114110664
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 54927047
1-propylsulfonyl-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
CID 62748365
N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222635
N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66164257
1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
CID 64772175
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 64799368
N-[(3,5-dibromo-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 113393623

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine (CID 62760025) is 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine is O=S1(=O)CCC(NCc2ccncn2)C1.
What is the InChIKey of 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine?
The InChIKey is PSKNYWUAOLJDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-15(14)4-2-9(6-15)11-5-8-1-3-10-7-12-8/h1,3,7,9,11H,2,4-6H2.
What are the key properties of 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine?
1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine has a molecular weight of 227.29 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(pyrimidin-4-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 62760025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).