5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione

C13H17BrN2S — CID 106480373

IUPAC5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c(Br)c(C3CC3)[nH]2)C1
InChIInChI=1S/C13H17BrN2S/c1-7-2-3-9(6-7)12-15-11(8-4-5-8)10(14)13(17)16-12/h7-9H,2-6H2,1H3,(H,15,16,17)
InChIKeyCCRDITMCFLMJDZ-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.68
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione (PubChem CID 106480373) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
PubChem CID106480373
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
SMILESCC1CCC(c2nc(=S)c(Br)c(C3CC3)[nH]2)C1
InChIInChI=1S/C13H17BrN2S/c1-7-2-3-9(6-7)12-15-11(8-4-5-8)10(14)13(17)16-12/h7-9H,2-6H2,1H3,(H,15,16,17)
InChIKeyCCRDITMCFLMJDZ-UHFFFAOYSA-N
XLogP4.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.68
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-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
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-methylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475159
2-cyclopentyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476822
5-ethyl-6-methyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106476939
5-ethyl-2-(3-ethylcyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106477016
2-(3-Methylcyclopentyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477446
2-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477830
6-methyl-2-(3-methylcyclopentyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477947
2-cyclopentyl-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478084

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione (CID 106480373) is 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione is CC1CCC(c2nc(=S)c(Br)c(C3CC3)[nH]2)C1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
The InChIKey is CCRDITMCFLMJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-7-2-3-9(6-7)12-15-11(8-4-5-8)10(14)13(17)16-12/h7-9H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione has a molecular weight of 313.26 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).