6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

C9H11F3N2S — CID 106777074

IUPAC6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCCCCc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2S/c1-2-3-4-6-5-7(15)14-8(13-6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyBLWJITMXKCNRTQ-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.50
Rot. Bonds3

About 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione

6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 106777074) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID106777074
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESCCCCc1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2S/c1-2-3-4-6-5-7(15)14-8(13-6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyBLWJITMXKCNRTQ-UHFFFAOYSA-N
XLogP3.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475072
6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475097
6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475833
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476083
6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476114
6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478363
6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478390
6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481297
6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481324

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 106777074) is 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is CCCCc1cc(=S)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is BLWJITMXKCNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-2-3-4-6-5-7(15)14-8(13-6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 236.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106777074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).