nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione

C14H7F3N2S — CID 159178176

IUPACnona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESC#CC#CC#CC#CC.FC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C9H4.C5H3F3N2S/c1-3-5-7-9-8-6-4-2;6-5(7,8)3-1-2-9-4(11)10-3/h1H,2H3;1-2H,(H,9,10,11)
InChIKeyKMNXWQMMNIONDK-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.81
Rot. Bonds

About nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione

nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 159178176) has the molecular formula C14H7F3N2S and a molecular weight of 292.29 g/mol. Its IUPAC name is nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Namenona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID159178176
Molecular FormulaC14H7F3N2S
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Namenona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESC#CC#CC#CC#CC.FC(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C9H4.C5H3F3N2S/c1-3-5-7-9-8-6-4-2;6-5(7,8)3-1-2-9-4(11)10-3/h1H,2H3;1-2H,(H,9,10,11)
InChIKeyKMNXWQMMNIONDK-UHFFFAOYSA-N
XLogP2.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 159178176) is nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione is C#CC#CC#CC#CC.FC(F)(F)c1ccnc(=S)[nH]1.
What is the InChIKey of nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is KMNXWQMMNIONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4.C5H3F3N2S/c1-3-5-7-9-8-6-4-2;6-5(7,8)3-1-2-9-4(11)10-3/h1H,2H3;1-2H,(H,9,10,11).
What are the key properties of nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione?
nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 292.29 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,3,5,7-tetrayne;6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 159178176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).