cyanomethyl N'-butan-2-ylcarbamimidothioate

C7H13N3S — CID 131206746

IUPACcyanomethyl N'-butan-2-ylcarbamimidothioate
SMILESCCC(C)/N=C(/N)SCC#N
InChIInChI=1S/C7H13N3S/c1-3-6(2)10-7(9)11-5-4-8/h6H,3,5H2,1-2H3,(H2,9,10)
InChIKeyFJAJEGATJZNQAQ-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.36
Rot. Bonds3

About cyanomethyl N'-butan-2-ylcarbamimidothioate

cyanomethyl N'-butan-2-ylcarbamimidothioate (PubChem CID 131206746) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is cyanomethyl N'-butan-2-ylcarbamimidothioate.

Molecular Properties

Compound Namecyanomethyl N'-butan-2-ylcarbamimidothioate
PubChem CID131206746
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Namecyanomethyl N'-butan-2-ylcarbamimidothioate
SMILESCCC(C)/N=C(/N)SCC#N
InChIInChI=1S/C7H13N3S/c1-3-6(2)10-7(9)11-5-4-8/h6H,3,5H2,1-2H3,(H2,9,10)
InChIKeyFJAJEGATJZNQAQ-UHFFFAOYSA-N
XLogP1.36
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
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 cyanomethyl N'-butan-2-ylcarbamimidothioate?
The IUPAC name of cyanomethyl N'-butan-2-ylcarbamimidothioate (CID 131206746) is cyanomethyl N'-butan-2-ylcarbamimidothioate.
What is the SMILES notation for cyanomethyl N'-butan-2-ylcarbamimidothioate?
The canonical SMILES for cyanomethyl N'-butan-2-ylcarbamimidothioate is CCC(C)/N=C(/N)SCC#N.
What is the InChIKey of cyanomethyl N'-butan-2-ylcarbamimidothioate?
The InChIKey is FJAJEGATJZNQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-3-6(2)10-7(9)11-5-4-8/h6H,3,5H2,1-2H3,(H2,9,10).
What are the key properties of cyanomethyl N'-butan-2-ylcarbamimidothioate?
cyanomethyl N'-butan-2-ylcarbamimidothioate has a molecular weight of 171.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl N'-butan-2-ylcarbamimidothioate is sourced from PubChem (CID 131206746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).