N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline

C16H22N2OS2 — CID 97236765

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
SMILESC[S@](=O)Cc1cccc(NCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C16H22N2OS2/c1-16(2,3)15-18-14(10-20-15)9-17-13-7-5-6-12(8-13)11-21(4)19/h5-8,10,17H,9,11H2,1-4H3/t21-/m0/s1
InChIKeyZABMIBXSBKDEAT-NRFANRHFSA-N
MW322.50 g/mol
LogP3.93
Rot. Bonds5

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline (PubChem CID 97236765) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
PubChem CID97236765
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
SMILESC[S@](=O)Cc1cccc(NCc2csc(C(C)(C)C)n2)c1
InChIInChI=1S/C16H22N2OS2/c1-16(2,3)15-18-14(10-20-15)9-17-13-7-5-6-12(8-13)11-21(4)19/h5-8,10,17H,9,11H2,1-4H3/t21-/m0/s1
InChIKeyZABMIBXSBKDEAT-NRFANRHFSA-N
XLogP3.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline (CID 97236765) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline is C[S@](=O)Cc1cccc(NCc2csc(C(C)(C)C)n2)c1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline?
The InChIKey is ZABMIBXSBKDEAT-NRFANRHFSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-16(2,3)15-18-14(10-20-15)9-17-13-7-5-6-12(8-13)11-21(4)19/h5-8,10,17H,9,11H2,1-4H3/t21-/m0/s1.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline has a molecular weight of 322.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline is sourced from PubChem (CID 97236765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).