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

C12H19BrN2S — CID 106479260

IUPAC5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CCC(C)C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN2S/c1-4-5-9-11(13)12(16)15-10(14-9)7-6-8(2)3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyRTYRSVZCOCUPSA-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.44
Rot. Bonds5

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

5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479260) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479260
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CCC(C)C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN2S/c1-4-5-9-11(13)12(16)15-10(14-9)7-6-8(2)3/h8H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyRTYRSVZCOCUPSA-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481063
5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
5-bromo-6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839738
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877
5-bromo-2-(3,3-difluorocyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 114217019
5-bromo-2-(3,3-difluorocyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217020
2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475073
2-(3-methylbutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475329
6-tert-butyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106475834
6-ethyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106476084
5-ethyl-6-methyl-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106476848
2-(cyclopropylmethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476860

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479260) is 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(CCC(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is RTYRSVZCOCUPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-4-5-9-11(13)12(16)15-10(14-9)7-6-8(2)3/h8H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 303.27 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).