N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline

C24H34N2OS2 — CID 169140513

IUPACN-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSC(C)(C)C)cc2)CC1
InChIInChI=1S/C24H34N2OS2/c1-5-20-16-21-22(28-20)10-15-27-24(21)11-13-26(14-12-24)17-18-6-8-19(9-7-18)25-29-23(2,3)4/h6-9,16,25H,5,10-15,17H2,1-4H3
InChIKeyNFRVVKMBHBYKRT-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.23
Rot. Bonds5

About N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline

N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline (PubChem CID 169140513) has the molecular formula C24H34N2OS2 and a molecular weight of 430.68 g/mol. Its IUPAC name is N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline.

Molecular Properties

Compound NameN-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline
PubChem CID169140513
Molecular FormulaC24H34N2OS2
Molecular Weight430.68 g/mol
Exact Mass430.21
IUPAC NameN-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSC(C)(C)C)cc2)CC1
InChIInChI=1S/C24H34N2OS2/c1-5-20-16-21-22(28-20)10-15-27-24(21)11-13-26(14-12-24)17-18-6-8-19(9-7-18)25-29-23(2,3)4/h6-9,16,25H,5,10-15,17H2,1-4H3
InChIKeyNFRVVKMBHBYKRT-UHFFFAOYSA-N
XLogP6.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline 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 N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline?
The IUPAC name of N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline (CID 169140513) is N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline.
What is the SMILES notation for N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline?
The canonical SMILES for N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline is CCc1cc2c(s1)CCOC21CCN(Cc2ccc(NSC(C)(C)C)cc2)CC1.
What is the InChIKey of N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline?
The InChIKey is NFRVVKMBHBYKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2OS2/c1-5-20-16-21-22(28-20)10-15-27-24(21)11-13-26(14-12-24)17-18-6-8-19(9-7-18)25-29-23(2,3)4/h6-9,16,25H,5,10-15,17H2,1-4H3.
What are the key properties of N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline?
N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline has a molecular weight of 430.68 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]aniline is sourced from PubChem (CID 169140513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).