5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione

C14H21BrN2S — CID 106479282

IUPAC5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-2-7-11-12(15)14(18)17-13(16-11)10-8-5-3-4-6-9-10/h10H,2-9H2,1H3,(H,16,17,18)
InChIKeyBYCCCCFOZDGIOE-UHFFFAOYSA-N
MW329.31 g/mol
LogP5.29
Rot. Bonds3

About 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479282) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479282
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCCCCC2)nc(=S)c1Br
InChIInChI=1S/C14H21BrN2S/c1-2-7-11-12(15)14(18)17-13(16-11)10-8-5-3-4-6-9-10/h10H,2-9H2,1H3,(H,16,17,18)
InChIKeyBYCCCCFOZDGIOE-UHFFFAOYSA-N
XLogP5.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.31
LogP ≤ 55.29
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

2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione
CID 106475093
2-cycloheptyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475348
6-tert-butyl-2-cycloheptyl-1H-pyrimidine-4-thione
CID 106475855
2-cycloheptyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476110
2-cycloheptyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476633
2-cycloheptyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476871
2-cyclooctyl-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477071
2-cycloheptyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477128
2-Cycloheptyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477376
2-cycloheptyl-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477883
2-cyclooctyl-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478330
2-Cyclopentyl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478590

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione (CID 106479282) is 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(C2CCCCCC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is BYCCCCFOZDGIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-2-7-11-12(15)14(18)17-13(16-11)10-8-5-3-4-6-9-10/h10H,2-9H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 329.31 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cycloheptyl-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).