[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate

C7H11N3S — CID 59591150

IUPAC[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CC1CC#N
InChIInChI=1S/C7H11N3S/c8-2-1-5-3-6(5)4-11-7(9)10/h5-6H,1,3-4H2,(H3,9,10)
InChIKeyCZZAOPCWWCTTAT-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.16
Rot. Bonds3

About [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate

[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate (PubChem CID 59591150) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate
PubChem CID59591150
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CC1CC#N
InChIInChI=1S/C7H11N3S/c8-2-1-5-3-6(5)4-11-7(9)10/h5-6H,1,3-4H2,(H3,9,10)
InChIKeyCZZAOPCWWCTTAT-UHFFFAOYSA-N
XLogP1.16
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.16
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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Related Compounds

(1-(Cyanomethyl)cyclopropyl)methyl carbamimidothioate
CID 17989459
[3-(Cyanomethyl)cyclobutyl]methyl carbamimidothioate
CID 59591164
[2-(Cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrochloride
CID 90935738
[3-(Cyanomethyl)cyclobutyl]methyl carbamimidothioate;hydrochloride
CID 91616609
[1-(Cyanomethyl)cyclopropyl]methyl carbamimidothioate;hydrobromide
CID 24968903

Frequently Asked Questions

What is the IUPAC name of [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate?
The IUPAC name of [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate (CID 59591150) is [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate.
What is the SMILES notation for [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate?
The canonical SMILES for [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate is [H]/N=C(\N)SCC1CC1CC#N.
What is the InChIKey of [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate?
The InChIKey is CZZAOPCWWCTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-2-1-5-3-6(5)4-11-7(9)10/h5-6H,1,3-4H2,(H3,9,10).
What are the key properties of [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate?
[2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate has a molecular weight of 169.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyanomethyl)cyclopropyl]methyl carbamimidothioate is sourced from PubChem (CID 59591150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).