[3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride

C8H14ClN3S — CID 91616609

IUPAC[3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC1CC(CC#N)C1
InChIInChI=1S/C8H13N3S.ClH/c9-2-1-6-3-7(4-6)5-12-8(10)11;/h6-7H,1,3-5H2,(H3,10,11);1H
InChIKeyUNWQHSFFQUCEJL-UHFFFAOYSA-N
MW219.74 g/mol
LogP1.97
Rot. Bonds3

About [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride

[3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride (PubChem CID 91616609) has the molecular formula C8H14ClN3S and a molecular weight of 219.74 g/mol. Its IUPAC name is [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride
PubChem CID91616609
Molecular FormulaC8H14ClN3S
Molecular Weight219.74 g/mol
Exact Mass219.06
IUPAC Name[3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC1CC(CC#N)C1
InChIInChI=1S/C8H13N3S.ClH/c9-2-1-6-3-7(4-6)5-12-8(10)11;/h6-7H,1,3-5H2,(H3,10,11);1H
InChIKeyUNWQHSFFQUCEJL-UHFFFAOYSA-N
XLogP1.97
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 51.97
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 [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride?
The IUPAC name of [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride (CID 91616609) is [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride?
The canonical SMILES for [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC1CC(CC#N)C1.
What is the InChIKey of [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride?
The InChIKey is UNWQHSFFQUCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S.ClH/c9-2-1-6-3-7(4-6)5-12-8(10)11;/h6-7H,1,3-5H2,(H3,10,11);1H.
What are the key properties of [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride?
[3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride has a molecular weight of 219.74 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 91616609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).