(1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine

C22H30N2O2S2 — CID 100621536

IUPAC(1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1SC(C)(C)C
InChIInChI=1S/C22H30N2O2S2/c1-17(20-8-5-6-9-21(20)27-22(2,3)4)23-16-18-10-12-19(13-11-18)24-14-7-15-28(24,25)26/h5-6,8-13,17,23H,7,14-16H2,1-4H3/t17-/m0/s1
InChIKeyYSTZZCYYHFEQGC-KRWDZBQOSA-N
MW418.63 g/mol
LogP4.97
Rot. Bonds6

About (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine

(1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine (PubChem CID 100621536) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine
PubChem CID100621536
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Name(1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine
SMILESC[C@H](NCc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1SC(C)(C)C
InChIInChI=1S/C22H30N2O2S2/c1-17(20-8-5-6-9-21(20)27-22(2,3)4)23-16-18-10-12-19(13-11-18)24-14-7-15-28(24,25)26/h5-6,8-13,17,23H,7,14-16H2,1-4H3/t17-/m0/s1
InChIKeyYSTZZCYYHFEQGC-KRWDZBQOSA-N
XLogP4.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine
CID 100621553
N-[(4-cyclopropylphenyl)methyl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine
CID 126827114
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[(1-methylindazol-3-yl)methyl]ethanamine
CID 166212848
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methyl-3-phenylbutan-2-amine
CID 126779035
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(1-phenylethyl)benzamide
CID 18108333
N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120972145
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine;hydrochloride
CID 75414041
N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-N'-(2-methylphenyl)oxamide
CID 166215063
1-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 166214760
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanol
CID 104549320
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-1,2-thiazolidine 1,1-dioxide
CID 166380566
1-(3,3-dimethyl-1-phenylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
CID 51115308

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine (CID 100621536) is (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine is C[C@H](NCc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1SC(C)(C)C.
What is the InChIKey of (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine?
The InChIKey is YSTZZCYYHFEQGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-17(20-8-5-6-9-21(20)27-22(2,3)4)23-16-18-10-12-19(13-11-18)24-14-7-15-28(24,25)26/h5-6,8-13,17,23H,7,14-16H2,1-4H3/t17-/m0/s1.
What are the key properties of (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine?
(1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine has a molecular weight of 418.63 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-tert-butylsulfanylphenyl)-N-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 100621536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).