[2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate

C8H13N3S — CID 59591118

IUPAC[2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CCC1CC#N
InChIInChI=1S/C8H13N3S/c9-4-3-6-1-2-7(6)5-12-8(10)11/h6-7H,1-3,5H2,(H3,10,11)
InChIKeyVCQAGCGNUKDYIL-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.55
Rot. Bonds3

About [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate

[2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate (PubChem CID 59591118) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate
PubChem CID59591118
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name[2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CCC1CC#N
InChIInChI=1S/C8H13N3S/c9-4-3-6-1-2-7(6)5-12-8(10)11/h6-7H,1-3,5H2,(H3,10,11)
InChIKeyVCQAGCGNUKDYIL-UHFFFAOYSA-N
XLogP1.55
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate?
The IUPAC name of [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate (CID 59591118) is [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate.
What is the SMILES notation for [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate?
The canonical SMILES for [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate is [H]/N=C(\N)SCC1CCC1CC#N.
What is the InChIKey of [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate?
The InChIKey is VCQAGCGNUKDYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c9-4-3-6-1-2-7(6)5-12-8(10)11/h6-7H,1-3,5H2,(H3,10,11).
What are the key properties of [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate?
[2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate has a molecular weight of 183.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)cyclobutyl]methyl carbamimidothioate is sourced from PubChem (CID 59591118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).