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

C13H29F3N4S3 — CID 139292306

IUPAC3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
SMILESCCNCC(F)(CS)NC[C@](F)(CS)NC[C@](F)(CS)NCC
InChIInChI=1S/C13H29F3N4S3/c1-3-17-5-11(14,8-21)19-7-13(16,10-23)20-6-12(15,9-22)18-4-2/h17-23H,3-10H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyQYWNEKSPJPEVJW-VFRRUGBOSA-N
MW394.60 g/mol
LogP1.17
Rot. Bonds14

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

3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (PubChem CID 139292306) has the molecular formula C13H29F3N4S3 and a molecular weight of 394.60 g/mol. Its IUPAC name is 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.

Molecular Properties

Compound Name3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
PubChem CID139292306
Molecular FormulaC13H29F3N4S3
Molecular Weight394.60 g/mol
Exact Mass394.15
IUPAC Name3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol
SMILESCCNCC(F)(CS)NC[C@](F)(CS)NC[C@](F)(CS)NCC
InChIInChI=1S/C13H29F3N4S3/c1-3-17-5-11(14,8-21)19-7-13(16,10-23)20-6-12(15,9-22)18-4-2/h17-23H,3-10H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyQYWNEKSPJPEVJW-VFRRUGBOSA-N
XLogP1.17
TPSA48.12 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 51.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The IUPAC name of 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol (CID 139292306) is 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol.
What is the SMILES notation for 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The canonical SMILES for 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is CCNCC(F)(CS)NC[C@](F)(CS)NC[C@](F)(CS)NCC.
What is the InChIKey of 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
The InChIKey is QYWNEKSPJPEVJW-VFRRUGBOSA-N. The full InChI is InChI=1S/C13H29F3N4S3/c1-3-17-5-11(14,8-21)19-7-13(16,10-23)20-6-12(15,9-22)18-4-2/h17-23H,3-10H2,1-2H3/t11?,12-,13-/m1/s1.
What are the key properties of 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol?
3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol has a molecular weight of 394.60 g/mol, XLogP of 1.17, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-[[(2S)-2-[[(2S)-2-(ethylamino)-2-fluoro-3-sulfanylpropyl]amino]-2-fluoro-3-sulfanylpropyl]amino]-2-fluoropropane-1-thiol is sourced from PubChem (CID 139292306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).