4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine

C14H24F3NS — CID 79947770

IUPAC4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
SMILESCC1(C)CCSCC1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H24F3NS/c1-13(2)7-8-19-9-12(13)18-11-6-4-3-5-10(11)14(15,16)17/h10-12,18H,3-9H2,1-2H3
InChIKeyYYTCUJFGDNXHHJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.23
Rot. Bonds2

About 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine

4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine (PubChem CID 79947770) has the molecular formula C14H24F3NS and a molecular weight of 295.41 g/mol. Its IUPAC name is 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
PubChem CID79947770
Molecular FormulaC14H24F3NS
Molecular Weight295.41 g/mol
Exact Mass295.16
IUPAC Name4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
SMILESCC1(C)CCSCC1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H24F3NS/c1-13(2)7-8-19-9-12(13)18-11-6-4-3-5-10(11)14(15,16)17/h10-12,18H,3-9H2,1-2H3
InChIKeyYYTCUJFGDNXHHJ-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine (CID 79947770) is 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine is CC1(C)CCSCC1NC1CCCCC1C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
The InChIKey is YYTCUJFGDNXHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NS/c1-13(2)7-8-19-9-12(13)18-11-6-4-3-5-10(11)14(15,16)17/h10-12,18H,3-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine?
4,4-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine has a molecular weight of 295.41 g/mol, XLogP of 4.23, 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-[2-(trifluoromethyl)cyclohexyl]thian-3-amine is sourced from PubChem (CID 79947770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).