[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C12H21N3O2S2 — CID 7607401

IUPAC[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC[C@@H](C)NC(=O)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C12H21N3O2S2/c1-3-9(2)13-11(17)14-10(16)8-19-12(18)15-6-4-5-7-15/h9H,3-8H2,1-2H3,(H2,13,14,16,17)/t9-/m1/s1
InChIKeyKXYVPCBHUOIBCT-SECBINFHSA-N
MW303.45 g/mol
LogP1.72
Rot. Bonds4

About [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7607401) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7607401
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC[C@@H](C)NC(=O)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C12H21N3O2S2/c1-3-9(2)13-11(17)14-10(16)8-19-12(18)15-6-4-5-7-15/h9H,3-8H2,1-2H3,(H2,13,14,16,17)/t9-/m1/s1
InChIKeyKXYVPCBHUOIBCT-SECBINFHSA-N
XLogP1.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7607401) is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CC[C@@H](C)NC(=O)NC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is KXYVPCBHUOIBCT-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-3-9(2)13-11(17)14-10(16)8-19-12(18)15-6-4-5-7-15/h9H,3-8H2,1-2H3,(H2,13,14,16,17)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 303.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7607401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).