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

C11H19N3O2S2 — CID 7606506

IUPAC[(2S)-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-/m0/s1
InChIKeySZKHSJOYTCBTFN-QMMMGPOBSA-N
MW289.43 g/mol
LogP1.32
Rot. Bonds3

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

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 7606506) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID7606506
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name[(2S)-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-/m0/s1
InChIKeySZKHSJOYTCBTFN-QMMMGPOBSA-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'}

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate
CID 7554724
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate
CID 7554726
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7605515
[2-(3-Methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606382
[2-(2-Methylpropylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606491
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate
CID 7606509
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8779364
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate
CID 8818591
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate
CID 8818606

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate (CID 7606506) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2S)-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 [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is SZKHSJOYTCBTFN-QMMMGPOBSA-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-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate?
[(2S)-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 [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).