3-bromo-N-dichlorophosphinothioylpropan-1-amine

C3H7BrCl2NPS — CID 132839513

IUPAC3-bromo-N-dichlorophosphinothioylpropan-1-amine
SMILESS=P(Cl)(Cl)NCCCBr
InChIInChI=1S/C3H7BrCl2NPS/c4-2-1-3-7-8(5,6)9/h1-3H2,(H,7,9)
InChIKeyMECZXJLJTINIIV-UHFFFAOYSA-N
MW270.95 g/mol
LogP3.06
Rot. Bonds4

About 3-bromo-N-dichlorophosphinothioylpropan-1-amine

3-bromo-N-dichlorophosphinothioylpropan-1-amine (PubChem CID 132839513) has the molecular formula C3H7BrCl2NPS and a molecular weight of 270.95 g/mol. Its IUPAC name is 3-bromo-N-dichlorophosphinothioylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-dichlorophosphinothioylpropan-1-amine
PubChem CID132839513
Molecular FormulaC3H7BrCl2NPS
Molecular Weight270.95 g/mol
Exact Mass268.86
IUPAC Name3-bromo-N-dichlorophosphinothioylpropan-1-amine
SMILESS=P(Cl)(Cl)NCCCBr
InChIInChI=1S/C3H7BrCl2NPS/c4-2-1-3-7-8(5,6)9/h1-3H2,(H,7,9)
InChIKeyMECZXJLJTINIIV-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-bromo-N-dichlorophosphinothioylpropan-1-amine 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 3-bromo-N-dichlorophosphinothioylpropan-1-amine?
The IUPAC name of 3-bromo-N-dichlorophosphinothioylpropan-1-amine (CID 132839513) is 3-bromo-N-dichlorophosphinothioylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-dichlorophosphinothioylpropan-1-amine?
The canonical SMILES for 3-bromo-N-dichlorophosphinothioylpropan-1-amine is S=P(Cl)(Cl)NCCCBr.
What is the InChIKey of 3-bromo-N-dichlorophosphinothioylpropan-1-amine?
The InChIKey is MECZXJLJTINIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrCl2NPS/c4-2-1-3-7-8(5,6)9/h1-3H2,(H,7,9).
What are the key properties of 3-bromo-N-dichlorophosphinothioylpropan-1-amine?
3-bromo-N-dichlorophosphinothioylpropan-1-amine has a molecular weight of 270.95 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-dichlorophosphinothioylpropan-1-amine is sourced from PubChem (CID 132839513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).