N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine

C17H38N2O2S — CID 157332731

IUPACN-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine
SMILESC=S(C)(=O)N(CC(CN(C)C)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H38N2O2S/c1-14(16(2,3)4)21-15(12-18(8)9)13-19(17(5,6)7)22(10,11)20/h14-15H,10,12-13H2,1-9,11H3
InChIKeyWVDKIVOJUAUSAK-UHFFFAOYSA-N
MW334.57 g/mol
LogP2.73
Rot. Bonds7

About N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine

N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine (PubChem CID 157332731) has the molecular formula C17H38N2O2S and a molecular weight of 334.57 g/mol. Its IUPAC name is N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine
PubChem CID157332731
Molecular FormulaC17H38N2O2S
Molecular Weight334.57 g/mol
Exact Mass334.27
IUPAC NameN-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine
SMILESC=S(C)(=O)N(CC(CN(C)C)OC(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H38N2O2S/c1-14(16(2,3)4)21-15(12-18(8)9)13-19(17(5,6)7)22(10,11)20/h14-15H,10,12-13H2,1-9,11H3
InChIKeyWVDKIVOJUAUSAK-UHFFFAOYSA-N
XLogP2.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-[(2R)-3,3-dimethylbutan-2-yl]oxypropan-1-ol
CID 157332725
N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-methylsulfonylbutan-1-amine
CID 157196691
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-[methyl(methylidene)-λ4-sulfanyl]propyl]methanesulfonamide
CID 88980591
3-[tert-butyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-(3,3-dimethylbutan-2-yloxy)-1-pyrrolidin-1-ylpropan-1-one
CID 157332734
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(dimethylamino)acetate;hydrochloride
CID 158595512
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] hydrogen sulfate
CID 88980989
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2-methoxyethoxy)propyl]methanesulfonamide
CID 88980982
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-aminoacetate
CID 88980895
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] (2S)-2-amino-3-methoxypropanoate
CID 88980625
N-tert-butyl-N-[2-(3,3-dimethylbutan-2-yloxy)-3-(2H-tetrazol-5-yl)propyl]methanesulfonamide
CID 70938629
[(2S)-3-[tert-butyl(methylsulfonyl)amino]-2-[(2S)-3,3-dimethylbutan-2-yl]oxypropyl] 2-(methylamino)acetate
CID 88980896
N-tert-butyl-N-[(2S)-2-[(2S)-3,3-dimethylbutan-2-yl]oxy-3-(oxan-4-yloxy)propyl]methanesulfonamide
CID 70799455

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine?
The IUPAC name of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine (CID 157332731) is N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine.
What is the SMILES notation for N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine?
The canonical SMILES for N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine is C=S(C)(=O)N(CC(CN(C)C)OC(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine?
The InChIKey is WVDKIVOJUAUSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2O2S/c1-14(16(2,3)4)21-15(12-18(8)9)13-19(17(5,6)7)22(10,11)20/h14-15H,10,12-13H2,1-9,11H3.
What are the key properties of N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine?
N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine has a molecular weight of 334.57 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3,3-dimethylbutan-2-yloxy)-N',N'-dimethyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propane-1,3-diamine is sourced from PubChem (CID 157332731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).