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

C9H22FN3S — CID 134314020

IUPAC(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCCN[C@@](C)(F)CN[C@H](CS)CNC
InChIInChI=1S/C9H22FN3S/c1-4-13-9(2,10)7-12-8(6-14)5-11-3/h8,11-14H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyNKNPQLIHJLUEND-DTWKUNHWSA-N
MW223.36 g/mol
LogP0.39
Rot. Bonds8

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

(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 134314020) has the molecular formula C9H22FN3S and a molecular weight of 223.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID134314020
Molecular FormulaC9H22FN3S
Molecular Weight223.36 g/mol
Exact Mass223.15
IUPAC Name(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCCN[C@@](C)(F)CN[C@H](CS)CNC
InChIInChI=1S/C9H22FN3S/c1-4-13-9(2,10)7-12-8(6-14)5-11-3/h8,11-14H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyNKNPQLIHJLUEND-DTWKUNHWSA-N
XLogP0.39
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.39
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
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
(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol
CID 134314016
(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)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol (CID 134314020) is (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol is CCN[C@@](C)(F)CN[C@H](CS)CNC.
What is the InChIKey of (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is NKNPQLIHJLUEND-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H22FN3S/c1-4-13-9(2,10)7-12-8(6-14)5-11-3/h8,11-14H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol?
(2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 223.36 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(ethylamino)-2-fluoropropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 134314020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).