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

C8H8F3N3S — CID 83871269

IUPAC5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
SMILESNC1CCc2[nH]c(=S)nc(C(F)(F)F)c21
InChIInChI=1S/C8H8F3N3S/c9-8(10,11)6-5-3(12)1-2-4(5)13-7(15)14-6/h3H,1-2,12H2,(H,13,14,15)
InChIKeyVKGWJFKLLYZRNJ-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.10
Rot. Bonds

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

5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione (PubChem CID 83871269) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
PubChem CID83871269
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC Name5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
SMILESNC1CCc2[nH]c(=S)nc(C(F)(F)F)c21
InChIInChI=1S/C8H8F3N3S/c9-8(10,11)6-5-3(12)1-2-4(5)13-7(15)14-6/h3H,1-2,12H2,(H,13,14,15)
InChIKeyVKGWJFKLLYZRNJ-UHFFFAOYSA-N
XLogP2.10
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
The IUPAC name of 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione (CID 83871269) is 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione.
What is the SMILES notation for 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
The canonical SMILES for 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione is NC1CCc2[nH]c(=S)nc(C(F)(F)F)c21.
What is the InChIKey of 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
The InChIKey is VKGWJFKLLYZRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c9-8(10,11)6-5-3(12)1-2-4(5)13-7(15)14-6/h3H,1-2,12H2,(H,13,14,15).
What are the key properties of 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione has a molecular weight of 235.23 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione is sourced from PubChem (CID 83871269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).