[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

C9H15N3O2S2 — CID 40721301

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C9H15N3O2S2/c1-6(7(13)11-8(10)14)16-9(15)12-4-2-3-5-12/h6H,2-5H2,1H3,(H3,10,11,13,14)/t6-/m0/s1
InChIKeyCAQNZTBSMZLSEJ-LURJTMIESA-N
MW261.37 g/mol
LogP0.68
Rot. Bonds2

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 40721301) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID40721301
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@H](SC(=S)N1CCCC1)C(=O)NC(N)=O
InChIInChI=1S/C9H15N3O2S2/c1-6(7(13)11-8(10)14)16-9(15)12-4-2-3-5-12/h6H,2-5H2,1H3,(H3,10,11,13,14)/t6-/m0/s1
InChIKeyCAQNZTBSMZLSEJ-LURJTMIESA-N
XLogP0.68
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-(Methylcarbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 24505550
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate
CID 42901346
S-[2-oxo-2-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]sulfanyl N-[(2-methylpropanoylamino)methyl]carbamothioate
CID 88893376
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7605515
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] pyrrolidine-1-carbodithioate
CID 7605533
[2-(3-Methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606382
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606491
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate
CID 7606506
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate
CID 7606509
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607401
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607405
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] pyrrolidine-1-carbodithioate
CID 8539628

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate (CID 40721301) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is C[C@H](SC(=S)N1CCCC1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is CAQNZTBSMZLSEJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-6(7(13)11-8(10)14)16-9(15)12-4-2-3-5-12/h6H,2-5H2,1H3,(H3,10,11,13,14)/t6-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 261.37 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 40721301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).