2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide

C13H23F3N2S — CID 103368788

IUPAC2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide
SMILESCN(CC(C(N)=S)C(F)(F)F)C1CCC(C)(C)CC1
InChIInChI=1S/C13H23F3N2S/c1-12(2)6-4-9(5-7-12)18(3)8-10(11(17)19)13(14,15)16/h9-10H,4-8H2,1-3H3,(H2,17,19)
InChIKeyZFBCELWCTUOUFW-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.35
Rot. Bonds4

About 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide

2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368788) has the molecular formula C13H23F3N2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368788
Molecular FormulaC13H23F3N2S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC Name2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide
SMILESCN(CC(C(N)=S)C(F)(F)F)C1CCC(C)(C)CC1
InChIInChI=1S/C13H23F3N2S/c1-12(2)6-4-9(5-7-12)18(3)8-10(11(17)19)13(14,15)16/h9-10H,4-8H2,1-3H3,(H2,17,19)
InChIKeyZFBCELWCTUOUFW-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide (CID 103368788) is 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide is CN(CC(C(N)=S)C(F)(F)F)C1CCC(C)(C)CC1.
What is the InChIKey of 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is ZFBCELWCTUOUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2S/c1-12(2)6-4-9(5-7-12)18(3)8-10(11(17)19)13(14,15)16/h9-10H,4-8H2,1-3H3,(H2,17,19).
What are the key properties of 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide?
2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 296.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,4-dimethylcyclohexyl)-methylamino]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).