2-cyano-3-(2,2-dimethylpropylimino)butanethioamide

C10H17N3S — CID 90831063

IUPAC2-cyano-3-(2,2-dimethylpropylimino)butanethioamide
SMILESC/C(=N\CC(C)(C)C)C(C#N)C(N)=S
InChIInChI=1S/C10H17N3S/c1-7(8(5-11)9(12)14)13-6-10(2,3)4/h8H,6H2,1-4H3,(H2,12,14)/b13-7+
InChIKeyRVMLYBUIWPVJTH-NTUHNPAUSA-N
MW211.33 g/mol
LogP1.92
Rot. Bonds3

About 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide

2-cyano-3-(2,2-dimethylpropylimino)butanethioamide (PubChem CID 90831063) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide.

Molecular Properties

Compound Name2-cyano-3-(2,2-dimethylpropylimino)butanethioamide
PubChem CID90831063
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name2-cyano-3-(2,2-dimethylpropylimino)butanethioamide
SMILESC/C(=N\CC(C)(C)C)C(C#N)C(N)=S
InChIInChI=1S/C10H17N3S/c1-7(8(5-11)9(12)14)13-6-10(2,3)4/h8H,6H2,1-4H3,(H2,12,14)/b13-7+
InChIKeyRVMLYBUIWPVJTH-NTUHNPAUSA-N
XLogP1.92
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide?
The IUPAC name of 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide (CID 90831063) is 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide.
What is the SMILES notation for 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide?
The canonical SMILES for 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide is C/C(=N\CC(C)(C)C)C(C#N)C(N)=S.
What is the InChIKey of 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide?
The InChIKey is RVMLYBUIWPVJTH-NTUHNPAUSA-N. The full InChI is InChI=1S/C10H17N3S/c1-7(8(5-11)9(12)14)13-6-10(2,3)4/h8H,6H2,1-4H3,(H2,12,14)/b13-7+.
What are the key properties of 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide?
2-cyano-3-(2,2-dimethylpropylimino)butanethioamide has a molecular weight of 211.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,2-dimethylpropylimino)butanethioamide is sourced from PubChem (CID 90831063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).