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

C6H16FN3S — CID 134314016

IUPAC(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol
SMILESC[C@](N)(F)CN[C@@H](CN)CS
InChIInChI=1S/C6H16FN3S/c1-6(7,9)4-10-5(2-8)3-11/h5,10-11H,2-4,8-9H2,1H3/t5-,6+/m0/s1
InChIKeyMVPVQIOUHPBROU-NTSWFWBYSA-N
MW181.28 g/mol
LogP-0.52
Rot. Bonds5

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

(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol (PubChem CID 134314016) has the molecular formula C6H16FN3S and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol.

Molecular Properties

Compound Name(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol
PubChem CID134314016
Molecular FormulaC6H16FN3S
Molecular Weight181.28 g/mol
Exact Mass181.10
IUPAC Name(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol
SMILESC[C@](N)(F)CN[C@@H](CN)CS
InChIInChI=1S/C6H16FN3S/c1-6(7,9)4-10-5(2-8)3-11/h5,10-11H,2-4,8-9H2,1H3/t5-,6+/m0/s1
InChIKeyMVPVQIOUHPBROU-NTSWFWBYSA-N
XLogP-0.52
TPSA64.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 5-0.52
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 (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol?
The IUPAC name of (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol (CID 134314016) is (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol.
What is the SMILES notation for (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol?
The canonical SMILES for (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol is C[C@](N)(F)CN[C@@H](CN)CS.
What is the InChIKey of (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol?
The InChIKey is MVPVQIOUHPBROU-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H16FN3S/c1-6(7,9)4-10-5(2-8)3-11/h5,10-11H,2-4,8-9H2,1H3/t5-,6+/m0/s1.
What are the key properties of (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol?
(2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol has a molecular weight of 181.28 g/mol, XLogP of -0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[(2S)-2-amino-2-fluoropropyl]amino]propane-1-thiol is sourced from PubChem (CID 134314016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).