4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine

C14H18F3NS — CID 79952289

IUPAC4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NS/c1-13(2)7-8-19-9-12(13)18-11-5-3-10(4-6-11)14(15,16)17/h3-6,12,18H,7-9H2,1-2H3
InChIKeyGRQYSBXLERCANY-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.65
Rot. Bonds2

About 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine

4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine (PubChem CID 79952289) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
PubChem CID79952289
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NS/c1-13(2)7-8-19-9-12(13)18-11-5-3-10(4-6-11)14(15,16)17/h3-6,12,18H,7-9H2,1-2H3
InChIKeyGRQYSBXLERCANY-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine
CID 79948259
4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine
CID 79951504
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
CID 79954643
N-[4-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43192848
N-[4-(2-methoxyethoxy)phenyl]-4,4-dimethylthian-3-amine
CID 79949028
N-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylthian-3-amine
CID 79947776
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
CID 82712386
4,4-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]thian-3-amine
CID 79954961
N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
CID 83076961
2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide
CID 79954819

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine (CID 79952289) is 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine is CC1(C)CCSCC1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine?
The InChIKey is GRQYSBXLERCANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c1-13(2)7-8-19-9-12(13)18-11-5-3-10(4-6-11)14(15,16)17/h3-6,12,18H,7-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine?
4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine has a molecular weight of 289.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine is sourced from PubChem (CID 79952289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).