(N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate

C9H17N3OS — CID 89054161

IUPAC(N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate
SMILES[H]/N=C(\S/C(=N/C)NC(C)=O)C(C)(C)C
InChIInChI=1S/C9H17N3OS/c1-6(13)12-8(11-5)14-7(10)9(2,3)4/h10H,1-5H3,(H,11,12,13)/b10-7-
InChIKeyQSWLHBKUENXXSD-YFHOEESVSA-N
MW215.32 g/mol
LogP1.86
Rot. Bonds

About (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate

(N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate (PubChem CID 89054161) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate.

Molecular Properties

Compound Name(N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate
PubChem CID89054161
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name(N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate
SMILES[H]/N=C(\S/C(=N/C)NC(C)=O)C(C)(C)C
InChIInChI=1S/C9H17N3OS/c1-6(13)12-8(11-5)14-7(10)9(2,3)4/h10H,1-5H3,(H,11,12,13)/b10-7-
InChIKeyQSWLHBKUENXXSD-YFHOEESVSA-N
XLogP1.86
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate?
The IUPAC name of (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate (CID 89054161) is (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate.
What is the SMILES notation for (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate?
The canonical SMILES for (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate is [H]/N=C(\S/C(=N/C)NC(C)=O)C(C)(C)C.
What is the InChIKey of (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate?
The InChIKey is QSWLHBKUENXXSD-YFHOEESVSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-6(13)12-8(11-5)14-7(10)9(2,3)4/h10H,1-5H3,(H,11,12,13)/b10-7-.
What are the key properties of (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate?
(N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate has a molecular weight of 215.32 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-acetyl-N'-methylcarbamimidoyl) 2,2-dimethylpropanimidothioate is sourced from PubChem (CID 89054161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).