but-2-enyl N'-aminocarbamimidothioate

C5H11N3S — CID 77060652

IUPACbut-2-enyl N'-aminocarbamimidothioate
SMILESCC=CCSC(N)=NN
InChIInChI=1S/C5H11N3S/c1-2-3-4-9-5(6)8-7/h2-3H,4,7H2,1H3,(H2,6,8)
InChIKeyBEWNXWXGNFSHJG-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.48
Rot. Bonds2

About but-2-enyl N'-aminocarbamimidothioate

but-2-enyl N'-aminocarbamimidothioate (PubChem CID 77060652) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is but-2-enyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Namebut-2-enyl N'-aminocarbamimidothioate
PubChem CID77060652
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC Namebut-2-enyl N'-aminocarbamimidothioate
SMILESCC=CCSC(N)=NN
InChIInChI=1S/C5H11N3S/c1-2-3-4-9-5(6)8-7/h2-3H,4,7H2,1H3,(H2,6,8)
InChIKeyBEWNXWXGNFSHJG-UHFFFAOYSA-N
XLogP0.48
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate
CID 54603017
3-[(Z)-C-aminocarbonohydrazonoyl]sulfanylpropyl N'-aminocarbamimidothioate
CID 5473868
2-hydroxypropyl N'-aminocarbamimidothioate
CID 77060896
(3-amino-3-oxopropyl) N'-aminocarbamimidothioate
CID 77060310
4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide
CID 131882361
S-[(E)-but-2-enyl] N-(dimethylamino)-N-methylcarbamothioate
CID 100940466
(E)-1-methylsulfonylsulfanylbut-2-ene
CID 21450354
prop-2-enyl N'-ethanehydrazonoylcarbamimidothioate
CID 88646219
2-propoxyethyl N'-aminocarbamimidothioate
CID 106459244
(E)-N'-aminobut-2-enimidamide
CID 142083872
6-hydroxyhexyl N'-aminocarbamimidothioate
CID 107707344
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911

Frequently Asked Questions

What is the IUPAC name of but-2-enyl N'-aminocarbamimidothioate?
The IUPAC name of but-2-enyl N'-aminocarbamimidothioate (CID 77060652) is but-2-enyl N'-aminocarbamimidothioate.
What is the SMILES notation for but-2-enyl N'-aminocarbamimidothioate?
The canonical SMILES for but-2-enyl N'-aminocarbamimidothioate is CC=CCSC(N)=NN.
What is the InChIKey of but-2-enyl N'-aminocarbamimidothioate?
The InChIKey is BEWNXWXGNFSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S/c1-2-3-4-9-5(6)8-7/h2-3H,4,7H2,1H3,(H2,6,8).
What are the key properties of but-2-enyl N'-aminocarbamimidothioate?
but-2-enyl N'-aminocarbamimidothioate has a molecular weight of 145.23 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).