3-aminopropylsulfanylmethyl(trifluoro)boranuide

C4H10BF3NS- — CID 66219982

IUPAC3-aminopropylsulfanylmethyl(trifluoro)boranuide
SMILESNCCCSC[B-](F)(F)F
InChIInChI=1S/C4H10BF3NS/c6-5(7,8)4-10-3-1-2-9/h1-4,9H2/q-1
InChIKeyVDFJKPMPXLVWPW-UHFFFAOYSA-N
MW172.00 g/mol
LogP1.46
Rot. Bonds5

About 3-aminopropylsulfanylmethyl(trifluoro)boranuide

3-aminopropylsulfanylmethyl(trifluoro)boranuide (PubChem CID 66219982) has the molecular formula C4H10BF3NS- and a molecular weight of 172.00 g/mol. Its IUPAC name is 3-aminopropylsulfanylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Name3-aminopropylsulfanylmethyl(trifluoro)boranuide
PubChem CID66219982
Molecular FormulaC4H10BF3NS-
Molecular Weight172.00 g/mol
Exact Mass172.06
IUPAC Name3-aminopropylsulfanylmethyl(trifluoro)boranuide
SMILESNCCCSC[B-](F)(F)F
InChIInChI=1S/C4H10BF3NS/c6-5(7,8)4-10-3-1-2-9/h1-4,9H2/q-1
InChIKeyVDFJKPMPXLVWPW-UHFFFAOYSA-N
XLogP1.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.00
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropylsulfanylmethyl(trifluoro)boranuide?
The IUPAC name of 3-aminopropylsulfanylmethyl(trifluoro)boranuide (CID 66219982) is 3-aminopropylsulfanylmethyl(trifluoro)boranuide.
What is the SMILES notation for 3-aminopropylsulfanylmethyl(trifluoro)boranuide?
The canonical SMILES for 3-aminopropylsulfanylmethyl(trifluoro)boranuide is NCCCSC[B-](F)(F)F.
What is the InChIKey of 3-aminopropylsulfanylmethyl(trifluoro)boranuide?
The InChIKey is VDFJKPMPXLVWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10BF3NS/c6-5(7,8)4-10-3-1-2-9/h1-4,9H2/q-1.
What are the key properties of 3-aminopropylsulfanylmethyl(trifluoro)boranuide?
3-aminopropylsulfanylmethyl(trifluoro)boranuide has a molecular weight of 172.00 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropylsulfanylmethyl(trifluoro)boranuide is sourced from PubChem (CID 66219982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).