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

C12H18BrN3S2 — CID 106479255

IUPAC5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CSCCN2C)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3S2/c1-3-4-8-10(13)12(17)15-11(14-8)9-7-18-6-5-16(9)2/h9H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyDKPBFNGLLYLIHK-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.57
Rot. Bonds3

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

5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479255) has the molecular formula C12H18BrN3S2 and a molecular weight of 348.34 g/mol. Its IUPAC name is 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479255
Molecular FormulaC12H18BrN3S2
Molecular Weight348.34 g/mol
Exact Mass347.01
IUPAC Name5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CSCCN2C)nc(=S)c1Br
InChIInChI=1S/C12H18BrN3S2/c1-3-4-8-10(13)12(17)15-11(14-8)9-7-18-6-5-16(9)2/h9H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyDKPBFNGLLYLIHK-UHFFFAOYSA-N
XLogP3.57
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.57
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

6-ethyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106476078
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
2-(4-Methylthiomorpholin-3-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478618
5-bromo-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478998
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479245
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479246
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479324
5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106479326
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479374
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479404

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106479255) is 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2CSCCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is DKPBFNGLLYLIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S2/c1-3-4-8-10(13)12(17)15-11(14-8)9-7-18-6-5-16(9)2/h9H,3-7H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 348.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).