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

C13H20BrN3S2 — CID 106481056

IUPAC5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CSCCN2C)nc(=S)c1Br
InChIInChI=1S/C13H20BrN3S2/c1-8(2)6-9-11(14)13(18)16-12(15-9)10-7-19-5-4-17(10)3/h8,10H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyPZZXKGIVTNSXQI-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.82
Rot. Bonds3

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

5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106481056) has the molecular formula C13H20BrN3S2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
PubChem CID106481056
Molecular FormulaC13H20BrN3S2
Molecular Weight362.36 g/mol
Exact Mass361.03
IUPAC Name5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CSCCN2C)nc(=S)c1Br
InChIInChI=1S/C13H20BrN3S2/c1-8(2)6-9-11(14)13(18)16-12(15-9)10-7-19-5-4-17(10)3/h8,10H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyPZZXKGIVTNSXQI-UHFFFAOYSA-N
XLogP3.82
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.82
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-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479245
5-bromo-2-(4-methylthiomorpholin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479255
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479374
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-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480136
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480165
5-bromo-6-cyclopropyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106480276

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione (CID 106481056) is 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(C2CSCCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is PZZXKGIVTNSXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S2/c1-8(2)6-9-11(14)13(18)16-12(15-9)10-7-19-5-4-17(10)3/h8,10H,4-7H2,1-3H3,(H,15,16,18).
What are the key properties of 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 362.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(2-methylpropyl)-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).