2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine

C14H19F3N2S2 — CID 61419553

IUPAC2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
SMILESNCC(c1ccc(SC(F)(F)F)cc1)N1CCCSCC1
InChIInChI=1S/C14H19F3N2S2/c15-14(16,17)21-12-4-2-11(3-5-12)13(10-18)19-6-1-8-20-9-7-19/h2-5,13H,1,6-10,18H2
InChIKeyZRJFNRWVVKMBPK-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.74
Rot. Bonds4

About 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine

2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine (PubChem CID 61419553) has the molecular formula C14H19F3N2S2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
PubChem CID61419553
Molecular FormulaC14H19F3N2S2
Molecular Weight336.45 g/mol
Exact Mass336.09
IUPAC Name2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
SMILESNCC(c1ccc(SC(F)(F)F)cc1)N1CCCSCC1
InChIInChI=1S/C14H19F3N2S2/c15-14(16,17)21-12-4-2-11(3-5-12)13(10-18)19-6-1-8-20-9-7-19/h2-5,13H,1,6-10,18H2
InChIKeyZRJFNRWVVKMBPK-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine (CID 61419553) is 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine is NCC(c1ccc(SC(F)(F)F)cc1)N1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
The InChIKey is ZRJFNRWVVKMBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S2/c15-14(16,17)21-12-4-2-11(3-5-12)13(10-18)19-6-1-8-20-9-7-19/h2-5,13H,1,6-10,18H2.
What are the key properties of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine?
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine has a molecular weight of 336.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 61419553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).