5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C12H17BrN2S3 — CID 106480012

IUPAC5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2SCCSC2C)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S3/c1-6(2)9-8(13)12(16)15-11(14-9)10-7(3)17-4-5-18-10/h6-7,10H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyLFOLIOMCMQUTSC-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.93
Rot. Bonds2

About 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480012) has the molecular formula C12H17BrN2S3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480012
Molecular FormulaC12H17BrN2S3
Molecular Weight365.39 g/mol
Exact Mass363.97
IUPAC Name5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1[nH]c(C2SCCSC2C)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S3/c1-6(2)9-8(13)12(16)15-11(14-9)10-7(3)17-4-5-18-10/h6-7,10H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyLFOLIOMCMQUTSC-UHFFFAOYSA-N
XLogP4.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.93
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

2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475316
2-(1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475540
6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475819
6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106475943
6-ethyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476068
5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476963
5-ethyl-6-methyl-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106477026
2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477066
2-(3-ethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477847
6-methyl-5-propan-2-yl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106477922

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480012) is 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1[nH]c(C2SCCSC2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is LFOLIOMCMQUTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S3/c1-6(2)9-8(13)12(16)15-11(14-9)10-7(3)17-4-5-18-10/h6-7,10H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 365.39 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).