3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine

C10H19F3N2S — CID 79948227

IUPAC3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1(C)CCSCC1(CN)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-8(2)3-4-16-7-9(8,5-14)15-6-10(11,12)13/h15H,3-7,14H2,1-2H3
InChIKeyIKQYUWSCSZFWKT-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.00
Rot. Bonds3

About 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine

3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 79948227) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID79948227
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESCC1(C)CCSCC1(CN)NCC(F)(F)F
InChIInChI=1S/C10H19F3N2S/c1-8(2)3-4-16-7-9(8,5-14)15-6-10(11,12)13/h15H,3-7,14H2,1-2H3
InChIKeyIKQYUWSCSZFWKT-UHFFFAOYSA-N
XLogP2.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine (CID 79948227) is 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine is CC1(C)CCSCC1(CN)NCC(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is IKQYUWSCSZFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-8(2)3-4-16-7-9(8,5-14)15-6-10(11,12)13/h15H,3-7,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine?
3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 256.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 79948227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).