(3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide

C5H12BF3NS- — CID 66227431

IUPAC(3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide
SMILESCC(CN)CSC[B-](F)(F)F
InChIInChI=1S/C5H12BF3NS/c1-5(2-10)3-11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1
InChIKeyRBRLJMFHQKYQHP-UHFFFAOYSA-N
MW186.03 g/mol
LogP1.70
Rot. Bonds5

About (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide

(3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide (PubChem CID 66227431) has the molecular formula C5H12BF3NS- and a molecular weight of 186.03 g/mol. Its IUPAC name is (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide
PubChem CID66227431
Molecular FormulaC5H12BF3NS-
Molecular Weight186.03 g/mol
Exact Mass186.07
IUPAC Name(3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide
SMILESCC(CN)CSC[B-](F)(F)F
InChIInChI=1S/C5H12BF3NS/c1-5(2-10)3-11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1
InChIKeyRBRLJMFHQKYQHP-UHFFFAOYSA-N
XLogP1.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.03
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide 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-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide?
The IUPAC name of (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide (CID 66227431) is (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide.
What is the SMILES notation for (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide?
The canonical SMILES for (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide is CC(CN)CSC[B-](F)(F)F.
What is the InChIKey of (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide?
The InChIKey is RBRLJMFHQKYQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BF3NS/c1-5(2-10)3-11-4-6(7,8)9/h5H,2-4,10H2,1H3/q-1.
What are the key properties of (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide?
(3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide has a molecular weight of 186.03 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylpropyl)sulfanylmethyl-trifluoroboranuide is sourced from PubChem (CID 66227431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).