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

C9H22FN3S2 — CID 139308432

IUPAC(2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
SMILESCCN[C@@H](CS)CN[C@](F)(CS)CNC
InChIInChI=1S/C9H22FN3S2/c1-3-12-8(5-14)4-13-9(10,7-15)6-11-2/h8,11-15H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyNUYATEPGPJQBMJ-BDAKNGLRSA-N
MW255.43 g/mol
LogP0.30
Rot. Bonds9

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

(2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol (PubChem CID 139308432) has the molecular formula C9H22FN3S2 and a molecular weight of 255.43 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
PubChem CID139308432
Molecular FormulaC9H22FN3S2
Molecular Weight255.43 g/mol
Exact Mass255.12
IUPAC Name(2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
SMILESCCN[C@@H](CS)CN[C@](F)(CS)CNC
InChIInChI=1S/C9H22FN3S2/c1-3-12-8(5-14)4-13-9(10,7-15)6-11-2/h8,11-15H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyNUYATEPGPJQBMJ-BDAKNGLRSA-N
XLogP0.30
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 50.30
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 (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The IUPAC name of (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol (CID 139308432) is (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol is CCN[C@@H](CS)CN[C@](F)(CS)CNC.
What is the InChIKey of (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
The InChIKey is NUYATEPGPJQBMJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H22FN3S2/c1-3-12-8(5-14)4-13-9(10,7-15)6-11-2/h8,11-15H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol?
(2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol has a molecular weight of 255.43 g/mol, XLogP of 0.30, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(ethylamino)-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 139308432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).