3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol

C10H23F2N3S2 — CID 134314121

IUPAC3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
SMILESCCNCC(F)(CS)NC[C@@](F)(CS)NCC
InChIInChI=1S/C10H23F2N3S2/c1-3-13-5-9(11,7-16)15-6-10(12,8-17)14-4-2/h13-17H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyFIPNHVZJBAKCBP-AXDSSHIGSA-N
MW287.44 g/mol
LogP0.99
Rot. Bonds10

About 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol

3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (PubChem CID 134314121) has the molecular formula C10H23F2N3S2 and a molecular weight of 287.44 g/mol. Its IUPAC name is 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.

Molecular Properties

Compound Name3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
PubChem CID134314121
Molecular FormulaC10H23F2N3S2
Molecular Weight287.44 g/mol
Exact Mass287.13
IUPAC Name3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
SMILESCCNCC(F)(CS)NC[C@@](F)(CS)NCC
InChIInChI=1S/C10H23F2N3S2/c1-3-13-5-9(11,7-16)15-6-10(12,8-17)14-4-2/h13-17H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyFIPNHVZJBAKCBP-AXDSSHIGSA-N
XLogP0.99
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The IUPAC name of 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (CID 134314121) is 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.
What is the SMILES notation for 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The canonical SMILES for 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is CCNCC(F)(CS)NC[C@@](F)(CS)NCC.
What is the InChIKey of 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The InChIKey is FIPNHVZJBAKCBP-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H23F2N3S2/c1-3-13-5-9(11,7-16)15-6-10(12,8-17)14-4-2/h13-17H,3-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol has a molecular weight of 287.44 g/mol, XLogP of 0.99, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is sourced from PubChem (CID 134314121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).