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

C6H15F2N3S2 — CID 134314004

IUPAC(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
SMILESNC[C@](F)(CS)NCC(N)(F)CS
InChIInChI=1S/C6H15F2N3S2/c7-5(10,3-12)2-11-6(8,1-9)4-13/h11-13H,1-4,9-10H2/t5?,6-/m1/s1
InChIKeyWBDHHBAYODUJLL-PRJDIBJQSA-N
MW231.34 g/mol
LogP-0.32
Rot. Bonds6

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

(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol (PubChem CID 134314004) has the molecular formula C6H15F2N3S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol.

Molecular Properties

Compound Name(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
PubChem CID134314004
Molecular FormulaC6H15F2N3S2
Molecular Weight231.34 g/mol
Exact Mass231.07
IUPAC Name(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol
SMILESNC[C@](F)(CS)NCC(N)(F)CS
InChIInChI=1S/C6H15F2N3S2/c7-5(10,3-12)2-11-6(8,1-9)4-13/h11-13H,1-4,9-10H2/t5?,6-/m1/s1
InChIKeyWBDHHBAYODUJLL-PRJDIBJQSA-N
XLogP-0.32
TPSA64.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 5-0.32
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

3-(2-Aminoethylamino)propane-1-thiol
CID 20551152
(2S)-2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134313980
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
(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
(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
(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-[[(2S)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134314025
(2S)-3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
CID 134314026

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol?
The IUPAC name of (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol (CID 134314004) is (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol.
What is the SMILES notation for (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol?
The canonical SMILES for (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol is NC[C@](F)(CS)NCC(N)(F)CS.
What is the InChIKey of (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol?
The InChIKey is WBDHHBAYODUJLL-PRJDIBJQSA-N. The full InChI is InChI=1S/C6H15F2N3S2/c7-5(10,3-12)2-11-6(8,1-9)4-13/h11-13H,1-4,9-10H2/t5?,6-/m1/s1.
What are the key properties of (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol?
(2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol has a molecular weight of 231.34 g/mol, XLogP of -0.32, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[(2-amino-2-fluoro-3-sulfanylpropyl)amino]-2-fluoropropane-1-thiol is sourced from PubChem (CID 134314004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).