tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate

C18H30N2O2S — CID 107440974

IUPACtert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
SMILESCSc1ccc(NCC(CNC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C18H30N2O2S/c1-13(2)14(12-20-17(21)22-18(3,4)5)11-19-15-7-9-16(23-6)10-8-15/h7-10,13-14,19H,11-12H2,1-6H3,(H,20,21)
InChIKeyNJIYLHGOAJNFAX-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate (PubChem CID 107440974) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
PubChem CID107440974
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
SMILESCSc1ccc(NCC(CNC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C18H30N2O2S/c1-13(2)14(12-20-17(21)22-18(3,4)5)11-19-15-7-9-16(23-6)10-8-15/h7-10,13-14,19H,11-12H2,1-6H3,(H,20,21)
InChIKeyNJIYLHGOAJNFAX-UHFFFAOYSA-N
XLogP4.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate
CID 107619297
tert-butyl N-[3-methyl-2-[(1H-pyrazol-4-ylamino)methyl]butyl]carbamate
CID 107441366
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107440975
tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
CID 107441111
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[3-methyl-2-[(1-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442788
tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442740
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
tert-butyl N-[2-(aminooxymethyl)-3-methylbutyl]carbamate
CID 105491434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate (CID 107440974) is tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate is CSc1ccc(NCC(CNC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate?
The InChIKey is NJIYLHGOAJNFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-13(2)14(12-20-17(21)22-18(3,4)5)11-19-15-7-9-16(23-6)10-8-15/h7-10,13-14,19H,11-12H2,1-6H3,(H,20,21).
What are the key properties of tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate has a molecular weight of 338.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate is sourced from PubChem (CID 107440974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).