[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate

C12H21N3O2S2 — CID 8539628

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C12H21N3O2S2/c1-8(2)13-11(17)14-10(16)9(3)19-12(18)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3,(H2,13,14,16,17)/t9-/m1/s1
InChIKeyVMMKGTJXWUPPNM-SECBINFHSA-N
MW303.45 g/mol
LogP1.72
Rot. Bonds3

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 8539628) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID8539628
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)SC(=S)N1CCCC1
InChIInChI=1S/C12H21N3O2S2/c1-8(2)13-11(17)14-10(16)9(3)19-12(18)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3,(H2,13,14,16,17)/t9-/m1/s1
InChIKeyVMMKGTJXWUPPNM-SECBINFHSA-N
XLogP1.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.72
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-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate (CID 8539628) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate is CC(C)NC(=O)NC(=O)[C@@H](C)SC(=S)N1CCCC1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is VMMKGTJXWUPPNM-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-8(2)13-11(17)14-10(16)9(3)19-12(18)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3,(H2,13,14,16,17)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 303.45 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8539628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).