(Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane

C21H35F3N4OS2 — CID 169140011

About (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane

(Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane (PubChem CID 169140011) has the molecular formula C21H35F3N4OS2 and a molecular weight of 480.67 g/mol. Its IUPAC name is (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane.

Molecular Properties

• Compound Name: (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane
• PubChem CID: 169140011
• Molecular Formula: C21H35F3N4OS2
• Molecular Weight: 480.67 g/mol
• Exact Mass: 480.22
• IUPAC Name: (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane
• SMILES: CC.CCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CCSC(F)(F)F)CC1
• InChI: InChI=1S/C19H29F3N4OS2.C2H6/c1-2-15-11-16-17(29-15)3-9-27-18(16)4-6-25(7-5-18)12-14(23)13-26(24)8-10-28-19(20,21)22;1-2/h11,13H,2-10,12,23-24H2,1H3;1-2H3/b14-13-
• InChIKey: OHXRECYIXQTKEX-HPWRNOGASA-N
• XLogP: 4.43
• TPSA: 67.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane?

The IUPAC name of (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane (CID 169140011) is (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane.

What is the SMILES notation for (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane?

The canonical SMILES for (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane is CC.CCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CCSC(F)(F)F)CC1.

What is the InChIKey of (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane?

The InChIKey is OHXRECYIXQTKEX-HPWRNOGASA-N. The full InChI is InChI=1S/C19H29F3N4OS2.C2H6/c1-2-15-11-16-17(29-15)3-9-27-18(16)4-6-25(7-5-18)12-14(23)13-26(24)8-10-28-19(20,21)22;1-2/h11,13H,2-10,12,23-24H2,1H3;1-2H3/b14-13-;.

What are the key properties of (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane?

(Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane has a molecular weight of 480.67 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino-[2-(trifluoromethylsulfanyl)ethyl]amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine;ethane is sourced from PubChem (CID 169140011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).