5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

C12H16BrN3S2 — CID 106480276

IUPAC5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C12H16BrN3S2/c1-16-4-5-18-6-8(16)11-14-10(7-2-3-7)9(13)12(17)15-11/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyOWWCAGUDSWGZLB-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.50
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106480276) has the molecular formula C12H16BrN3S2 and a molecular weight of 346.32 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
PubChem CID106480276
Molecular FormulaC12H16BrN3S2
Molecular Weight346.32 g/mol
Exact Mass345.00
IUPAC Name5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCN1CCSCC1c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C12H16BrN3S2/c1-16-4-5-18-6-8(16)11-14-10(7-2-3-7)9(13)12(17)15-11/h7-8H,2-6H2,1H3,(H,14,15,17)
InChIKeyOWWCAGUDSWGZLB-UHFFFAOYSA-N
XLogP3.50
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476843
6-methyl-2-(4-methylthiomorpholin-3-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477855
6-ethyl-5-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478106
5-bromo-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478998
5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479255
5-bromo-6-tert-butyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106479523
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480012
5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106480266
5-bromo-6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106480267
5-bromo-6-cyclopropyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106480345
5-bromo-6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106480395
5-bromo-6-cyclopropyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106480423

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (CID 106480276) is 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is CN1CCSCC1c1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is OWWCAGUDSWGZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S2/c1-16-4-5-18-6-8(16)11-14-10(7-2-3-7)9(13)12(17)15-11/h7-8H,2-6H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 346.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).