(4-cyanophenyl)methyl N'-butylcarbamimidothioate

C13H17N3S — CID 8776212

IUPAC(4-cyanophenyl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3S/c1-2-3-8-16-13(15)17-10-12-6-4-11(9-14)5-7-12/h4-7H,2-3,8,10H2,1H3,(H2,15,16)
InChIKeyAZZFVKWXYKRMMG-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.91
Rot. Bonds5

About (4-cyanophenyl)methyl N'-butylcarbamimidothioate

(4-cyanophenyl)methyl N'-butylcarbamimidothioate (PubChem CID 8776212) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl N'-butylcarbamimidothioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl N'-butylcarbamimidothioate
PubChem CID8776212
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name(4-cyanophenyl)methyl N'-butylcarbamimidothioate
SMILESCCCC/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3S/c1-2-3-8-16-13(15)17-10-12-6-4-11(9-14)5-7-12/h4-7H,2-3,8,10H2,1H3,(H2,15,16)
InChIKeyAZZFVKWXYKRMMG-UHFFFAOYSA-N
XLogP2.91
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (4-cyanophenyl)methyl N'-butylcarbamimidothioate?
The IUPAC name of (4-cyanophenyl)methyl N'-butylcarbamimidothioate (CID 8776212) is (4-cyanophenyl)methyl N'-butylcarbamimidothioate.
What is the SMILES notation for (4-cyanophenyl)methyl N'-butylcarbamimidothioate?
The canonical SMILES for (4-cyanophenyl)methyl N'-butylcarbamimidothioate is CCCC/N=C(\N)SCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl N'-butylcarbamimidothioate?
The InChIKey is AZZFVKWXYKRMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-3-8-16-13(15)17-10-12-6-4-11(9-14)5-7-12/h4-7H,2-3,8,10H2,1H3,(H2,15,16).
What are the key properties of (4-cyanophenyl)methyl N'-butylcarbamimidothioate?
(4-cyanophenyl)methyl N'-butylcarbamimidothioate has a molecular weight of 247.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl N'-butylcarbamimidothioate is sourced from PubChem (CID 8776212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).