(2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate

C5H13N3OS — CID 77060915

IUPAC(2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate
SMILESCC(C)(O)CSC(N)=NN
InChIInChI=1S/C5H13N3OS/c1-5(2,9)3-10-4(6)8-7/h9H,3,7H2,1-2H3,(H2,6,8)
InChIKeySBGBIIPEURBSFI-UHFFFAOYSA-N
MW163.25 g/mol
LogP-0.32
Rot. Bonds2

About (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate

(2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate (PubChem CID 77060915) has the molecular formula C5H13N3OS and a molecular weight of 163.25 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate
PubChem CID77060915
Molecular FormulaC5H13N3OS
Molecular Weight163.25 g/mol
Exact Mass163.08
IUPAC Name(2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate
SMILESCC(C)(O)CSC(N)=NN
InChIInChI=1S/C5H13N3OS/c1-5(2,9)3-10-4(6)8-7/h9H,3,7H2,1-2H3,(H2,6,8)
InChIKeySBGBIIPEURBSFI-UHFFFAOYSA-N
XLogP-0.32
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate?
The IUPAC name of (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate (CID 77060915) is (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate is CC(C)(O)CSC(N)=NN.
What is the InChIKey of (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate?
The InChIKey is SBGBIIPEURBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3OS/c1-5(2,9)3-10-4(6)8-7/h9H,3,7H2,1-2H3,(H2,6,8).
What are the key properties of (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate?
(2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate has a molecular weight of 163.25 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77060915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).