[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate

C8H15N5OS — CID 77060026

IUPAC[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate
SMILESCC(C)Cc1nc(CSC(N)=NN)no1
InChIInChI=1S/C8H15N5OS/c1-5(2)3-7-11-6(13-14-7)4-15-8(9)12-10/h5H,3-4,10H2,1-2H3,(H2,9,12)
InChIKeyCGGAJEWTBUVRKH-UHFFFAOYSA-N
MW229.31 g/mol
LogP0.69
Rot. Bonds4

About [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate

[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate (PubChem CID 77060026) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate
PubChem CID77060026
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate
SMILESCC(C)Cc1nc(CSC(N)=NN)no1
InChIInChI=1S/C8H15N5OS/c1-5(2)3-7-11-6(13-14-7)4-15-8(9)12-10/h5H,3-4,10H2,1-2H3,(H2,9,12)
InChIKeyCGGAJEWTBUVRKH-UHFFFAOYSA-N
XLogP0.69
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249524
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
CID 66229523
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 82841022
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62694731
N-methyl-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 53211498
4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79143230
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249999
2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115079152

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate?
The IUPAC name of [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate (CID 77060026) is [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate.
What is the SMILES notation for [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate?
The canonical SMILES for [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate is CC(C)Cc1nc(CSC(N)=NN)no1.
What is the InChIKey of [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate?
The InChIKey is CGGAJEWTBUVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-5(2)3-7-11-6(13-14-7)4-15-8(9)12-10/h5H,3-4,10H2,1-2H3,(H2,9,12).
What are the key properties of [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate?
[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate has a molecular weight of 229.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).