N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C20H38F6N6O3S2 — CID 91030614

IUPACN'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESC/C(N)=N\CCS(=O)CC(C)(C)N.C/C(N)=N\CCSCC(C)(C)N.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H19N3OS.C8H19N3S.C4F6O2/c1-7(9)11-4-5-13(12)6-8(2,3)10;1-7(9)11-4-5-12-6-8(2,3)10;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,10H2,1-3H3,(H2,9,11);4-6,10H2,1-3H3,(H2,9,11);
InChIKeyWJCAHHZUGPCEMV-UHFFFAOYSA-N
MW588.69 g/mol
LogP1.93
Rot. Bonds11

About N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 91030614) has the molecular formula C20H38F6N6O3S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID91030614
Molecular FormulaC20H38F6N6O3S2
Molecular Weight588.69 g/mol
Exact Mass588.24
IUPAC NameN'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESC/C(N)=N\CCS(=O)CC(C)(C)N.C/C(N)=N\CCSCC(C)(C)N.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H19N3OS.C8H19N3S.C4F6O2/c1-7(9)11-4-5-13(12)6-8(2,3)10;1-7(9)11-4-5-12-6-8(2,3)10;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,10H2,1-3H3,(H2,9,11);4-6,10H2,1-3H3,(H2,9,11);
InChIKeyWJCAHHZUGPCEMV-UHFFFAOYSA-N
XLogP1.93
TPSA180.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 91030614) is N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is C/C(N)=N\CCS(=O)CC(C)(C)N.C/C(N)=N\CCSCC(C)(C)N.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is WJCAHHZUGPCEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3OS.C8H19N3S.C4F6O2/c1-7(9)11-4-5-13(12)6-8(2,3)10;1-7(9)11-4-5-12-6-8(2,3)10;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,10H2,1-3H3,(H2,9,11);4-6,10H2,1-3H3,(H2,9,11);.
What are the key properties of N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 588.69 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-amino-2-methylpropyl)sulfanylethyl]ethanimidamide;N'-[2-(2-amino-2-methylpropyl)sulfinylethyl]ethanimidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 91030614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).