3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol

C18H40F4N6S4 — CID 134314015

IUPAC3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
SMILESCCNCC(F)(CS)NCC(F)(CS)NCCCNCC(F)(CS)NCC(F)(CS)NC
InChIInChI=1S/C18H40F4N6S4/c1-3-24-7-16(20,12-30)28-10-18(22,14-32)26-6-4-5-25-8-17(21,13-31)27-9-15(19,11-29)23-2/h23-32H,3-14H2,1-2H3
InChIKeyMWYGXKYKQTXGTA-UHFFFAOYSA-N
MW544.82 g/mol
LogP0.95
Rot. Bonds21

About 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol

3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol (PubChem CID 134314015) has the molecular formula C18H40F4N6S4 and a molecular weight of 544.82 g/mol. Its IUPAC name is 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
PubChem CID134314015
Molecular FormulaC18H40F4N6S4
Molecular Weight544.82 g/mol
Exact Mass544.21
IUPAC Name3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol
SMILESCCNCC(F)(CS)NCC(F)(CS)NCCCNCC(F)(CS)NCC(F)(CS)NC
InChIInChI=1S/C18H40F4N6S4/c1-3-24-7-16(20,12-30)28-10-18(22,14-32)26-6-4-5-25-8-17(21,13-31)27-9-15(19,11-29)23-2/h23-32H,3-14H2,1-2H3
InChIKeyMWYGXKYKQTXGTA-UHFFFAOYSA-N
XLogP0.95
TPSA72.18 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 50.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?
The IUPAC name of 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol (CID 134314015) is 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol.
What is the SMILES notation for 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?
The canonical SMILES for 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol is CCNCC(F)(CS)NCC(F)(CS)NCCCNCC(F)(CS)NCC(F)(CS)NC.
What is the InChIKey of 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?
The InChIKey is MWYGXKYKQTXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40F4N6S4/c1-3-24-7-16(20,12-30)28-10-18(22,14-32)26-6-4-5-25-8-17(21,13-31)27-9-15(19,11-29)23-2/h23-32H,3-14H2,1-2H3.
What are the key properties of 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol?
3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol has a molecular weight of 544.82 g/mol, XLogP of 0.95, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-fluoro-2-[[2-fluoro-2-[3-[[2-fluoro-2-[[2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-sulfanylpropyl]amino]propylamino]-3-sulfanylpropyl]amino]propane-1-thiol is sourced from PubChem (CID 134314015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).