(3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate

C6H15N3O2S — CID 77061141

IUPAC(3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate
SMILESCCOCC(O)CSC(N)=NN
InChIInChI=1S/C6H15N3O2S/c1-2-11-3-5(10)4-12-6(7)9-8/h5,10H,2-4,8H2,1H3,(H2,7,9)
InChIKeyBPUQENWSJYEVGP-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.69
Rot. Bonds5

About (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate

(3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate (PubChem CID 77061141) has the molecular formula C6H15N3O2S and a molecular weight of 193.27 g/mol. Its IUPAC name is (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate
PubChem CID77061141
Molecular FormulaC6H15N3O2S
Molecular Weight193.27 g/mol
Exact Mass193.09
IUPAC Name(3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate
SMILESCCOCC(O)CSC(N)=NN
InChIInChI=1S/C6H15N3O2S/c1-2-11-3-5(10)4-12-6(7)9-8/h5,10H,2-4,8H2,1H3,(H2,7,9)
InChIKeyBPUQENWSJYEVGP-UHFFFAOYSA-N
XLogP-0.69
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxypropyl N'-aminocarbamimidothioate
CID 77060896
1-(2-amino-2-methylpropyl)sulfanyl-3-ethoxypropan-2-ol
CID 66223596
1-ethoxy-3-propan-2-ylsulfanylpropan-2-ol
CID 63932975
1-ethoxy-3-propylsulfanylpropan-2-ol
CID 63932362
1-(3-amino-2-methylpropyl)sulfanyl-3-ethoxypropan-2-ol
CID 66225458
2-propoxyethyl N'-aminocarbamimidothioate
CID 106459244
(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid
CID 106442618
1-ethoxy-3-(2-methylbutylsulfanyl)propan-2-ol
CID 107751832
1-amino-3-(3-ethoxy-2-hydroxypropoxy)propan-2-ol
CID 58703853
2-(2-methylpropoxy)ethyl N'-aminocarbamimidothioate
CID 106459243
1-(2-amino-2-methylpropoxy)-3-ethoxypropan-2-ol
CID 106939938
1-ethoxypentan-2-ol
CID 21201051

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate?
The IUPAC name of (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate (CID 77061141) is (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate.
What is the SMILES notation for (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate?
The canonical SMILES for (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate is CCOCC(O)CSC(N)=NN.
What is the InChIKey of (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate?
The InChIKey is BPUQENWSJYEVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O2S/c1-2-11-3-5(10)4-12-6(7)9-8/h5,10H,2-4,8H2,1H3,(H2,7,9).
What are the key properties of (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate?
(3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate has a molecular weight of 193.27 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-2-hydroxypropyl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77061141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).