2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C13H13N3S — CID 106477389

IUPAC2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCc1ccncc1-c1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C13H13N3S/c1-8-5-6-14-7-10(8)12-15-11-4-2-3-9(11)13(17)16-12/h5-7H,2-4H2,1H3,(H,15,16,17)
InChIKeyVFMQKHZHYDTOPD-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.00
Rot. Bonds1

About 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477389) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477389
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCc1ccncc1-c1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C13H13N3S/c1-8-5-6-14-7-10(8)12-15-11-4-2-3-9(11)13(17)16-12/h5-7H,2-4H2,1H3,(H,15,16,17)
InChIKeyVFMQKHZHYDTOPD-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477389) is 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is Cc1ccncc1-c1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is VFMQKHZHYDTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-8-5-6-14-7-10(8)12-15-11-4-2-3-9(11)13(17)16-12/h5-7H,2-4H2,1H3,(H,15,16,17).
What are the key properties of 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 243.34 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-pyridinyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).