S-(2-aminoethyl) N-propylcarbamothioate

C6H14N2OS — CID 54348347

IUPACS-(2-aminoethyl) N-propylcarbamothioate
SMILESCCCNC(=O)SCCN
InChIInChI=1S/C6H14N2OS/c1-2-4-8-6(9)10-5-3-7/h2-5,7H2,1H3,(H,8,9)
InChIKeyUDWVGKFASIVKRT-UHFFFAOYSA-N
MW162.26 g/mol
LogP0.80
Rot. Bonds4

About S-(2-aminoethyl) N-propylcarbamothioate

S-(2-aminoethyl) N-propylcarbamothioate (PubChem CID 54348347) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is S-(2-aminoethyl) N-propylcarbamothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) N-propylcarbamothioate
PubChem CID54348347
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC NameS-(2-aminoethyl) N-propylcarbamothioate
SMILESCCCNC(=O)SCCN
InChIInChI=1S/C6H14N2OS/c1-2-4-8-6(9)10-5-3-7/h2-5,7H2,1H3,(H,8,9)
InChIKeyUDWVGKFASIVKRT-UHFFFAOYSA-N
XLogP0.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(2-aminoethyl) N-propylcarbamothioate 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-(2-aminoethyl) N-propylcarbamothioate?
The IUPAC name of S-(2-aminoethyl) N-propylcarbamothioate (CID 54348347) is S-(2-aminoethyl) N-propylcarbamothioate.
What is the SMILES notation for S-(2-aminoethyl) N-propylcarbamothioate?
The canonical SMILES for S-(2-aminoethyl) N-propylcarbamothioate is CCCNC(=O)SCCN.
What is the InChIKey of S-(2-aminoethyl) N-propylcarbamothioate?
The InChIKey is UDWVGKFASIVKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-2-4-8-6(9)10-5-3-7/h2-5,7H2,1H3,(H,8,9).
What are the key properties of S-(2-aminoethyl) N-propylcarbamothioate?
S-(2-aminoethyl) N-propylcarbamothioate has a molecular weight of 162.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) N-propylcarbamothioate is sourced from PubChem (CID 54348347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).