6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione

C14H20N2S — CID 112749906

IUPAC6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione
SMILESCCCc1c(C2=CCCCCC2)[nH]cnc1=S
InChIInChI=1S/C14H20N2S/c1-2-7-12-13(15-10-16-14(12)17)11-8-5-3-4-6-9-11/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyGNAFVWSXNVSWLF-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.44
Rot. Bonds3

About 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione

6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione (PubChem CID 112749906) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione
PubChem CID112749906
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione
SMILESCCCc1c(C2=CCCCCC2)[nH]cnc1=S
InChIInChI=1S/C14H20N2S/c1-2-7-12-13(15-10-16-14(12)17)11-8-5-3-4-6-9-11/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyGNAFVWSXNVSWLF-UHFFFAOYSA-N
XLogP4.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
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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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione (CID 112749906) is 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione is CCCc1c(C2=CCCCCC2)[nH]cnc1=S.
What is the InChIKey of 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione?
The InChIKey is GNAFVWSXNVSWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-7-12-13(15-10-16-14(12)17)11-8-5-3-4-6-9-11/h8,10H,2-7,9H2,1H3,(H,15,16,17).
What are the key properties of 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione?
6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione has a molecular weight of 248.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohepten-1-yl)-5-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 112749906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).