2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C11H16N2S2 — CID 106477447

IUPAC2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC(C)SCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C11H16N2S2/c1-7(2)15-6-10-12-9-5-3-4-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyNNAACQVABVOQDL-UHFFFAOYSA-N
MW240.40 g/mol
LogP3.27
Rot. Bonds3

About 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477447) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477447
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESCC(C)SCc1nc(=S)c2c([nH]1)CCC2
InChIInChI=1S/C11H16N2S2/c1-7(2)15-6-10-12-9-5-3-4-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyNNAACQVABVOQDL-UHFFFAOYSA-N
XLogP3.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 53.27
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-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477447) is 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is CC(C)SCc1nc(=S)c2c([nH]1)CCC2.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is NNAACQVABVOQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c1-7(2)15-6-10-12-9-5-3-4-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 240.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).