(2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol

C10H24FN3S — CID 134314134

IUPAC(2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol
SMILESCCNC[C@@](C)(F)NC[C@H](CS)NCC
InChIInChI=1S/C10H24FN3S/c1-4-12-8-10(3,11)14-6-9(7-15)13-5-2/h9,12-15H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyJYEUAVIXVOTVRU-ZJUUUORDSA-N
MW237.39 g/mol
LogP0.78
Rot. Bonds9

About (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol

(2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol (PubChem CID 134314134) has the molecular formula C10H24FN3S and a molecular weight of 237.39 g/mol. Its IUPAC name is (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol.

Molecular Properties

Compound Name(2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol
PubChem CID134314134
Molecular FormulaC10H24FN3S
Molecular Weight237.39 g/mol
Exact Mass237.17
IUPAC Name(2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol
SMILESCCNC[C@@](C)(F)NC[C@H](CS)NCC
InChIInChI=1S/C10H24FN3S/c1-4-12-8-10(3,11)14-6-9(7-15)13-5-2/h9,12-15H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyJYEUAVIXVOTVRU-ZJUUUORDSA-N
XLogP0.78
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 50.78
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 (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol?
The IUPAC name of (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol (CID 134314134) is (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol.
What is the SMILES notation for (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol?
The canonical SMILES for (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol is CCNC[C@@](C)(F)NC[C@H](CS)NCC.
What is the InChIKey of (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol?
The InChIKey is JYEUAVIXVOTVRU-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H24FN3S/c1-4-12-8-10(3,11)14-6-9(7-15)13-5-2/h9,12-15H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol?
(2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol has a molecular weight of 237.39 g/mol, XLogP of 0.78, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(ethylamino)-3-[[(2R)-1-(ethylamino)-2-fluoropropan-2-yl]amino]propane-1-thiol is sourced from PubChem (CID 134314134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).