5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

C9H11F3N2S — CID 106476636

IUPAC5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCC(F)(F)F)nc(=S)c1C
InChIInChI=1S/C9H11F3N2S/c1-5-6(2)13-7(14-8(5)15)3-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15)
InChIKeyDNKWJQPBBXXDJX-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.25
Rot. Bonds2

About 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106476636) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106476636
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCC(F)(F)F)nc(=S)c1C
InChIInChI=1S/C9H11F3N2S/c1-5-6(2)13-7(14-8(5)15)3-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15)
InChIKeyDNKWJQPBBXXDJX-UHFFFAOYSA-N
XLogP3.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.25
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-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476606
5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476847
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477861
6-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478111
6-ethyl-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478136
5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479035
6-methyl-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839304
5,6-dimethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077026
2-ethyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 94077048
2,5-diethyl-6-methyl-1H-pyrimidine-4-thione
CID 94077050

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106476636) is 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CCC(F)(F)F)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is DNKWJQPBBXXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-5-6(2)13-7(14-8(5)15)3-4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 236.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).