(4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate

C9H20N4OS — CID 77061143

IUPAC(4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate
SMILESCC(C)N1CCOC(CSC(N)=NN)C1
InChIInChI=1S/C9H20N4OS/c1-7(2)13-3-4-14-8(5-13)6-15-9(10)12-11/h7-8H,3-6,11H2,1-2H3,(H2,10,12)
InChIKeyDXWTWNYAUVXFHY-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.02
Rot. Bonds3

About (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate

(4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77061143) has the molecular formula C9H20N4OS and a molecular weight of 232.35 g/mol. Its IUPAC name is (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate
PubChem CID77061143
Molecular FormulaC9H20N4OS
Molecular Weight232.35 g/mol
Exact Mass232.14
IUPAC Name(4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate
SMILESCC(C)N1CCOC(CSC(N)=NN)C1
InChIInChI=1S/C9H20N4OS/c1-7(2)13-3-4-14-8(5-13)6-15-9(10)12-11/h7-8H,3-6,11H2,1-2H3,(H2,10,12)
InChIKeyDXWTWNYAUVXFHY-UHFFFAOYSA-N
XLogP0.02
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate (CID 77061143) is (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate is CC(C)N1CCOC(CSC(N)=NN)C1.
What is the InChIKey of (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is DXWTWNYAUVXFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4OS/c1-7(2)13-3-4-14-8(5-13)6-15-9(10)12-11/h7-8H,3-6,11H2,1-2H3,(H2,10,12).
What are the key properties of (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate?
(4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 232.35 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylmorpholin-2-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77061143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).