N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline

C19H29N3OS — CID 167956428

IUPACN-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline
SMILESCC(C)(C)c1ncc(CNc2cccc(CS(=O)C(C)(C)C)c2)[nH]1
InChIInChI=1S/C19H29N3OS/c1-18(2,3)17-21-12-16(22-17)11-20-15-9-7-8-14(10-15)13-24(23)19(4,5)6/h7-10,12,20H,11,13H2,1-6H3,(H,21,22)
InChIKeySURTZOXQPNWIAT-UHFFFAOYSA-N
MW347.53 g/mol
LogP4.37
Rot. Bonds5

About N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline

N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline (PubChem CID 167956428) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline.

Molecular Properties

Compound NameN-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline
PubChem CID167956428
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC NameN-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline
SMILESCC(C)(C)c1ncc(CNc2cccc(CS(=O)C(C)(C)C)c2)[nH]1
InChIInChI=1S/C19H29N3OS/c1-18(2,3)17-21-12-16(22-17)11-20-15-9-7-8-14(10-15)13-24(23)19(4,5)6/h7-10,12,20H,11,13H2,1-6H3,(H,21,22)
InChIKeySURTZOXQPNWIAT-UHFFFAOYSA-N
XLogP4.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 99835815
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
N-[3-(tert-butylsulfinylmethyl)phenyl]furan-2-sulfonamide
CID 146091656
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
CID 119134253
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-methylsulfonylaniline
CID 62742178
3-(imidazol-1-ylmethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62743654
2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754902
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
CID 97236765
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
CID 120610897
1,4-bis[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198160

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline?
The IUPAC name of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline (CID 167956428) is N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline.
What is the SMILES notation for N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline?
The canonical SMILES for N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline is CC(C)(C)c1ncc(CNc2cccc(CS(=O)C(C)(C)C)c2)[nH]1.
What is the InChIKey of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline?
The InChIKey is SURTZOXQPNWIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-18(2,3)17-21-12-16(22-17)11-20-15-9-7-8-14(10-15)13-24(23)19(4,5)6/h7-10,12,20H,11,13H2,1-6H3,(H,21,22).
What are the key properties of N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline?
N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline has a molecular weight of 347.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline is sourced from PubChem (CID 167956428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).