5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione

C14H18F3N3S — CID 42587355

IUPAC5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESCC[C@@H](C)N1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3S/c1-3-10(2)19-8-18-13(21)20(9-19)12-6-4-5-11(7-12)14(15,16)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyIEVNXCJTYBODQO-SNVBAGLBSA-N
MW317.38 g/mol
LogP3.42
Rot. Bonds3

About 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione

5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (PubChem CID 42587355) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
PubChem CID42587355
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
SMILESCC[C@@H](C)N1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3S/c1-3-10(2)19-8-18-13(21)20(9-19)12-6-4-5-11(7-12)14(15,16)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)/t10-/m1/s1
InChIKeyIEVNXCJTYBODQO-SNVBAGLBSA-N
XLogP3.42
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.42
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

5-(1-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763873
5-benzyl-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763879
5-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione
CID 16763872
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 173434640
butan-2-amine;3-(trifluoromethyl)phenol
CID 160848796
4-butan-2-ylmorpholine;1-methoxy-3-(trifluoromethyl)benzene
CID 177204961
1-[3-(trifluoromethyl)phenyl]-4-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 1375720
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
CID 60811985
(4R)-4-propan-2-yl-2-[(4S)-4-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazole
CID 170907069
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione (CID 42587355) is 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is CC[C@@H](C)N1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
The InChIKey is IEVNXCJTYBODQO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18F3N3S/c1-3-10(2)19-8-18-13(21)20(9-19)12-6-4-5-11(7-12)14(15,16)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,21)/t10-/m1/s1.
What are the key properties of 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione?
5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione has a molecular weight of 317.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-butan-2-yl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 42587355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).