S-propan-2-yl N-aminocarbamothioate

C4H10N2OS — CID 88822344

IUPACS-propan-2-yl N-aminocarbamothioate
SMILESCC(C)SC(=O)NN
InChIInChI=1S/C4H10N2OS/c1-3(2)8-4(7)6-5/h3H,5H2,1-2H3,(H,6,7)
InChIKeyGBWVHZJLCBQLSY-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.71
Rot. Bonds1

About S-propan-2-yl N-aminocarbamothioate

S-propan-2-yl N-aminocarbamothioate (PubChem CID 88822344) has the molecular formula C4H10N2OS and a molecular weight of 134.20 g/mol. Its IUPAC name is S-propan-2-yl N-aminocarbamothioate.

Molecular Properties

Compound NameS-propan-2-yl N-aminocarbamothioate
PubChem CID88822344
Molecular FormulaC4H10N2OS
Molecular Weight134.20 g/mol
Exact Mass134.05
IUPAC NameS-propan-2-yl N-aminocarbamothioate
SMILESCC(C)SC(=O)NN
InChIInChI=1S/C4H10N2OS/c1-3(2)8-4(7)6-5/h3H,5H2,1-2H3,(H,6,7)
InChIKeyGBWVHZJLCBQLSY-UHFFFAOYSA-N
XLogP0.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-propan-2-yl N-aminocarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl N-aminocarbamothioate?
The IUPAC name of S-propan-2-yl N-aminocarbamothioate (CID 88822344) is S-propan-2-yl N-aminocarbamothioate.
What is the SMILES notation for S-propan-2-yl N-aminocarbamothioate?
The canonical SMILES for S-propan-2-yl N-aminocarbamothioate is CC(C)SC(=O)NN.
What is the InChIKey of S-propan-2-yl N-aminocarbamothioate?
The InChIKey is GBWVHZJLCBQLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2OS/c1-3(2)8-4(7)6-5/h3H,5H2,1-2H3,(H,6,7).
What are the key properties of S-propan-2-yl N-aminocarbamothioate?
S-propan-2-yl N-aminocarbamothioate has a molecular weight of 134.20 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl N-aminocarbamothioate is sourced from PubChem (CID 88822344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).