[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate

C11H19N3O2S2 — CID 7606509

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(C)[C@@H](SC(=S)N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C11H19N3O2S2/c1-7(2)8(9(15)13-10(12)16)18-11(17)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H3,12,13,15,16)/t8-/m1/s1
InChIKeySZKHSJOYTCBTFN-MRVPVSSYSA-N
MW289.43 g/mol
LogP1.32
Rot. Bonds3

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 7606509) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID7606509
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(C)[C@@H](SC(=S)N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C11H19N3O2S2/c1-7(2)8(9(15)13-10(12)16)18-11(17)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H3,12,13,15,16)/t8-/m1/s1
InChIKeySZKHSJOYTCBTFN-MRVPVSSYSA-N
XLogP1.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate (CID 7606509) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate is CC(C)[C@@H](SC(=S)N1CCCC1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is SZKHSJOYTCBTFN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-7(2)8(9(15)13-10(12)16)18-11(17)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H3,12,13,15,16)/t8-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 289.43 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).