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

C8H19F2N3S2 — CID 134313980

IUPAC(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@](F)(CS)NCC(F)(CS)NC
InChIInChI=1S/C8H19F2N3S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyAAQJQBJQAHVVHI-BRFYHDHCSA-N
MW259.39 g/mol
LogP0.21
Rot. Bonds8

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

(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 134313980) has the molecular formula C8H19F2N3S2 and a molecular weight of 259.39 g/mol. Its IUPAC name is (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID134313980
Molecular FormulaC8H19F2N3S2
Molecular Weight259.39 g/mol
Exact Mass259.10
IUPAC Name(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@](F)(CS)NCC(F)(CS)NC
InChIInChI=1S/C8H19F2N3S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyAAQJQBJQAHVVHI-BRFYHDHCSA-N
XLogP0.21
TPSA36.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.21
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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Related Compounds

2-[2-[1-(Sulfanylmethyl)propylamino]ethylamino]butane-1-thiol
CID 16727462
2,2,9,9-Tetramethyl-4,7-diaza-1,10-decanedithiol
CID 22491787
3-Amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
CID 134313982
2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134313983
3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol
CID 134313990
(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
CID 134314004
(2R)-2-fluoro-2-(methylamino)-3-[[(2S)-1-(methylamino)-3-sulfanylpropan-2-yl]amino]propane-1-thiol
CID 134314007
(2S)-3-(ethylamino)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 134314012
(2S)-2-[[2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-(methylamino)propane-1-thiol
CID 134314013
3-(Ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
CID 134314015
(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol
CID 134314016
(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol
CID 134314020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (CID 134313980) is (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is CNC[C@](F)(CS)NCC(F)(CS)NC.
What is the InChIKey of (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is AAQJQBJQAHVVHI-BRFYHDHCSA-N. The full InChI is InChI=1S/C8H19F2N3S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6H2,1-2H3/t7?,8-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 259.39 g/mol, XLogP of 0.21, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 134313980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).