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

C9H17N3O2S2 — CID 7554724

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate
SMILESCC(C)[C@H](SC(=S)N(C)C)C(=O)NC(N)=O
InChIInChI=1S/C9H17N3O2S2/c1-5(2)6(7(13)11-8(10)14)16-9(15)12(3)4/h5-6H,1-4H3,(H3,10,11,13,14)/t6-/m0/s1
InChIKeyPINYKPNBOJRBIG-LURJTMIESA-N
MW263.39 g/mol
LogP0.79
Rot. Bonds3

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

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate (PubChem CID 7554724) has the molecular formula C9H17N3O2S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate
PubChem CID7554724
Molecular FormulaC9H17N3O2S2
Molecular Weight263.39 g/mol
Exact Mass263.08
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate
SMILESCC(C)[C@H](SC(=S)N(C)C)C(=O)NC(N)=O
InChIInChI=1S/C9H17N3O2S2/c1-5(2)6(7(13)11-8(10)14)16-9(15)12(3)4/h5-6H,1-4H3,(H3,10,11,13,14)/t6-/m0/s1
InChIKeyPINYKPNBOJRBIG-LURJTMIESA-N
XLogP0.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 50.79
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-dimethylcarbamodithioate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate (CID 7554724) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate is CC(C)[C@H](SC(=S)N(C)C)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate?
The InChIKey is PINYKPNBOJRBIG-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O2S2/c1-5(2)6(7(13)11-8(10)14)16-9(15)12(3)4/h5-6H,1-4H3,(H3,10,11,13,14)/t6-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] N,N-dimethylcarbamodithioate has a molecular weight of 263.39 g/mol, XLogP of 0.79, 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] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 7554724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).