5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione

C10H15BrN2S2 — CID 106479481

IUPAC5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CSCC)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S2/c1-3-5-7-9(11)10(14)13-8(12-7)6-15-4-2/h3-6H2,1-2H3,(H,12,13,14)
InChIKeyNPZBHZLDIGFBHW-UHFFFAOYSA-N
MW307.28 g/mol
LogP4.11
Rot. Bonds5

About 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479481) has the molecular formula C10H15BrN2S2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479481
Molecular FormulaC10H15BrN2S2
Molecular Weight307.28 g/mol
Exact Mass305.99
IUPAC Name5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CSCC)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2S2/c1-3-5-7-9(11)10(14)13-8(12-7)6-15-4-2/h3-6H2,1-2H3,(H,12,13,14)
InChIKeyNPZBHZLDIGFBHW-UHFFFAOYSA-N
XLogP4.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479467
5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479339
5-bromo-6-methyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106479213
5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479262
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479423
5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479299
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
CID 106479479
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479481) is 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(CSCC)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is NPZBHZLDIGFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S2/c1-3-5-7-9(11)10(14)13-8(12-7)6-15-4-2/h3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 307.28 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).