[(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium

C19H35N4O3S2+ — CID 76685238

IUPAC[(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
SMILESCC[N+](CC)(CC)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=S)NC(C)(C)C)[C@H]2SC1(C)C
InChIInChI=1S/C19H34N4O3S2/c1-9-23(10-2,11-3)26-16(25)13-19(7,8)28-15-12(14(24)22(13)15)20-17(27)21-18(4,5)6/h12-13,15H,9-11H2,1-8H3,(H-,20,21,27)/p+1/t12-,13+,15-/m1/s1
InChIKeyDEERWUAZHDCHRQ-VNHYZAJKSA-O
MW431.65 g/mol
LogP2.01
Rot. Bonds6

About [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium

[(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium (PubChem CID 76685238) has the molecular formula C19H35N4O3S2+ and a molecular weight of 431.65 g/mol. Its IUPAC name is [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium.

Molecular Properties

Compound Name[(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
PubChem CID76685238
Molecular FormulaC19H35N4O3S2+
Molecular Weight431.65 g/mol
Exact Mass431.21
IUPAC Name[(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
SMILESCC[N+](CC)(CC)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=S)NC(C)(C)C)[C@H]2SC1(C)C
InChIInChI=1S/C19H34N4O3S2/c1-9-23(10-2,11-3)26-16(25)13-19(7,8)28-15-12(14(24)22(13)15)20-17(27)21-18(4,5)6/h12-13,15H,9-11H2,1-8H3,(H-,20,21,27)/p+1/t12-,13+,15-/m1/s1
InChIKeyDEERWUAZHDCHRQ-VNHYZAJKSA-O
XLogP2.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
The IUPAC name of [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium (CID 76685238) is [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium.
What is the SMILES notation for [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
The canonical SMILES for [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium is CC[N+](CC)(CC)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=S)NC(C)(C)C)[C@H]2SC1(C)C.
What is the InChIKey of [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
The InChIKey is DEERWUAZHDCHRQ-VNHYZAJKSA-O. The full InChI is InChI=1S/C19H34N4O3S2/c1-9-23(10-2,11-3)26-16(25)13-19(7,8)28-15-12(14(24)22(13)15)20-17(27)21-18(4,5)6/h12-13,15H,9-11H2,1-8H3,(H-,20,21,27)/p+1/t12-,13+,15-/m1/s1.
What are the key properties of [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium?
[(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium has a molecular weight of 431.65 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R)-6-(tert-butylcarbamothioylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium is sourced from PubChem (CID 76685238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).