[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate

C11H21N3O2S2 — CID 8818591

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C11H21N3O2S2/c1-5-14(6-2)11(17)18-8(7(3)4)9(15)13-10(12)16/h7-8H,5-6H2,1-4H3,(H3,12,13,15,16)/t8-/m0/s1
InChIKeyVYSYVQWZXXWUQE-QMMMGPOBSA-N
MW291.44 g/mol
LogP1.57
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 8818591) has the molecular formula C11H21N3O2S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate
PubChem CID8818591
Molecular FormulaC11H21N3O2S2
Molecular Weight291.44 g/mol
Exact Mass291.11
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C11H21N3O2S2/c1-5-14(6-2)11(17)18-8(7(3)4)9(15)13-10(12)16/h7-8H,5-6H2,1-4H3,(H3,12,13,15,16)/t8-/m0/s1
InChIKeyVYSYVQWZXXWUQE-QMMMGPOBSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.57
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 [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate (CID 8818591) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C(=O)NC(N)=O)C(C)C.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is VYSYVQWZXXWUQE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O2S2/c1-5-14(6-2)11(17)18-8(7(3)4)9(15)13-10(12)16/h7-8H,5-6H2,1-4H3,(H3,12,13,15,16)/t8-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 291.44 g/mol, XLogP of 1.57, 5 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] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).