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

C8H20FN3S — CID 134314127

IUPAC(2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@@H](CS)NC[C@](C)(F)NC
InChIInChI=1S/C8H20FN3S/c1-8(9,11-3)6-12-7(5-13)4-10-2/h7,10-13H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyUVASOWYZXYFYOZ-JGVFFNPUSA-N
MW209.33 g/mol
LogP-0.00
Rot. Bonds7

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

(2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 134314127) has the molecular formula C8H20FN3S and a molecular weight of 209.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID134314127
Molecular FormulaC8H20FN3S
Molecular Weight209.33 g/mol
Exact Mass209.14
IUPAC Name(2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@@H](CS)NC[C@](C)(F)NC
InChIInChI=1S/C8H20FN3S/c1-8(9,11-3)6-12-7(5-13)4-10-2/h7,10-13H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyUVASOWYZXYFYOZ-JGVFFNPUSA-N
XLogP-0.00
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol (CID 134314127) is (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol is CNC[C@@H](CS)NC[C@](C)(F)NC.
What is the InChIKey of (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is UVASOWYZXYFYOZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H20FN3S/c1-8(9,11-3)6-12-7(5-13)4-10-2/h7,10-13H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol?
(2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 209.33 g/mol, XLogP of -0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-fluoro-2-(methylamino)propyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 134314127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).