2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate

C7H17N3OS — CID 106459243

IUPAC2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate
SMILESCC(C)COCCSC(N)=NN
InChIInChI=1S/C7H17N3OS/c1-6(2)5-11-3-4-12-7(8)10-9/h6H,3-5,9H2,1-2H3,(H2,8,10)
InChIKeyBVZCSEOVKOBZTF-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.58
Rot. Bonds5

About 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate

2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate (PubChem CID 106459243) has the molecular formula C7H17N3OS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate
PubChem CID106459243
Molecular FormulaC7H17N3OS
Molecular Weight191.30 g/mol
Exact Mass191.11
IUPAC Name2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate
SMILESCC(C)COCCSC(N)=NN
InChIInChI=1S/C7H17N3OS/c1-6(2)5-11-3-4-12-7(8)10-9/h6H,3-5,9H2,1-2H3,(H2,8,10)
InChIKeyBVZCSEOVKOBZTF-UHFFFAOYSA-N
XLogP0.58
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propoxyethyl N'-aminocarbamimidothioate
CID 106459244
3-[(Z)-C-aminocarbonohydrazonoyl]sulfanylpropyl N'-aminocarbamimidothioate
CID 5473868
2-[2-(2-methylpropoxy)ethylsulfanyl]ethanol
CID 106454957
4-[(E)-C-aminocarbonohydrazonoyl]sulfanylbutyl N'-aminocarbamimidothioate;dihydroiodide
CID 131882361
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
2-acetamidoethyl N'-aminocarbamimidothioate
CID 77060911
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636
(2S)-1-[2-(2-methylpropoxy)ethoxy]propan-2-amine
CID 106447202
2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106453121
2-(methylamino)-4-(2-methylpropoxy)butanamide
CID 63039671
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate (CID 106459243) is 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate is CC(C)COCCSC(N)=NN.
What is the InChIKey of 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate?
The InChIKey is BVZCSEOVKOBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3OS/c1-6(2)5-11-3-4-12-7(8)10-9/h6H,3-5,9H2,1-2H3,(H2,8,10).
What are the key properties of 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate?
2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate has a molecular weight of 191.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 106459243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).