N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine

C16H35FN2OS — CID 157331445

IUPACN'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine
SMILESC=S(C)(=O)N(CCN(CCF)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H35FN2OS/c1-14(15(2,3)4)18(11-10-17)12-13-19(16(5,6)7)21(8,9)20/h14H,8,10-13H2,1-7,9H3
InChIKeyNPOVEAITKCFKOT-UHFFFAOYSA-N
MW322.53 g/mol
LogP3.05
Rot. Bonds7

About N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine

N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine (PubChem CID 157331445) has the molecular formula C16H35FN2OS and a molecular weight of 322.53 g/mol. Its IUPAC name is N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine
PubChem CID157331445
Molecular FormulaC16H35FN2OS
Molecular Weight322.53 g/mol
Exact Mass322.25
IUPAC NameN'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine
SMILESC=S(C)(=O)N(CCN(CCF)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H35FN2OS/c1-14(15(2,3)4)18(11-10-17)12-13-19(16(5,6)7)21(8,9)20/h14H,8,10-13H2,1-7,9H3
InChIKeyNPOVEAITKCFKOT-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine (CID 157331445) is N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine is C=S(C)(=O)N(CCN(CCF)C(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine?
The InChIKey is NPOVEAITKCFKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35FN2OS/c1-14(15(2,3)4)18(11-10-17)12-13-19(16(5,6)7)21(8,9)20/h14H,8,10-13H2,1-7,9H3.
What are the key properties of N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine?
N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine has a molecular weight of 322.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(3,3-dimethylbutan-2-yl)-N-(2-fluoroethyl)-N'-(methyl-methylidene-oxo-λ6-sulfanyl)ethane-1,2-diamine is sourced from PubChem (CID 157331445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).