3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol

C10H23F2N3S — CID 134313990

IUPAC3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol
SMILESCCNCC(F)(CS)NC[C@](C)(F)NCC
InChIInChI=1S/C10H23F2N3S/c1-4-13-7-10(12,8-16)15-6-9(3,11)14-5-2/h13-16H,4-8H2,1-3H3/t9-,10?/m1/s1
InChIKeyIYTZFDNRNPNWAZ-YHMJZVADSA-N
MW255.38 g/mol
LogP1.08
Rot. Bonds9

About 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol

3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol (PubChem CID 134313990) has the molecular formula C10H23F2N3S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol.

Molecular Properties

Compound Name3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol
PubChem CID134313990
Molecular FormulaC10H23F2N3S
Molecular Weight255.38 g/mol
Exact Mass255.16
IUPAC Name3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol
SMILESCCNCC(F)(CS)NC[C@](C)(F)NCC
InChIInChI=1S/C10H23F2N3S/c1-4-13-7-10(12,8-16)15-6-9(3,11)14-5-2/h13-16H,4-8H2,1-3H3/t9-,10?/m1/s1
InChIKeyIYTZFDNRNPNWAZ-YHMJZVADSA-N
XLogP1.08
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.08
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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Related Compounds

2-[2-[1-(Sulfanylmethyl)propylamino]ethylamino]butane-1-thiol
CID 16727462
(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
(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
(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 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol?
The IUPAC name of 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol (CID 134313990) is 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol.
What is the SMILES notation for 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol?
The canonical SMILES for 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol is CCNCC(F)(CS)NC[C@](C)(F)NCC.
What is the InChIKey of 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol?
The InChIKey is IYTZFDNRNPNWAZ-YHMJZVADSA-N. The full InChI is InChI=1S/C10H23F2N3S/c1-4-13-7-10(12,8-16)15-6-9(3,11)14-5-2/h13-16H,4-8H2,1-3H3/t9-,10?/m1/s1.
What are the key properties of 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol?
3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol has a molecular weight of 255.38 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-2-fluoropropane-1-thiol is sourced from PubChem (CID 134313990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).