methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate

C9H17N3S — CID 173328444

IUPACmethyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate
SMILESCS/C(=N\C#N)C(N)CC(C)(C)C
InChIInChI=1S/C9H17N3S/c1-9(2,3)5-7(11)8(13-4)12-6-10/h7H,5,11H2,1-4H3/b12-8-
InChIKeyWBSBFBYOAPDCFJ-WQLSENKSSA-N
MW199.32 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate

methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate (PubChem CID 173328444) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate.

Molecular Properties

Compound Namemethyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate
PubChem CID173328444
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Namemethyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate
SMILESCS/C(=N\C#N)C(N)CC(C)(C)C
InChIInChI=1S/C9H17N3S/c1-9(2,3)5-7(11)8(13-4)12-6-10/h7H,5,11H2,1-4H3/b12-8-
InChIKeyWBSBFBYOAPDCFJ-WQLSENKSSA-N
XLogP1.99
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate?
The IUPAC name of methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate (CID 173328444) is methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate.
What is the SMILES notation for methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate?
The canonical SMILES for methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate is CS/C(=N\C#N)C(N)CC(C)(C)C.
What is the InChIKey of methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate?
The InChIKey is WBSBFBYOAPDCFJ-WQLSENKSSA-N. The full InChI is InChI=1S/C9H17N3S/c1-9(2,3)5-7(11)8(13-4)12-6-10/h7H,5,11H2,1-4H3/b12-8-.
What are the key properties of methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate?
methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate has a molecular weight of 199.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-N-cyano-4,4-dimethylpentanimidothioate is sourced from PubChem (CID 173328444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).