(2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol

C16H20N2OS — CID 22872875

IUPAC(2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol
SMILESCc1cccc(Oc2cccc(NC[C@@H](N)CS)c2)c1
InChIInChI=1S/C16H20N2OS/c1-12-4-2-6-15(8-12)19-16-7-3-5-14(9-16)18-10-13(17)11-20/h2-9,13,18,20H,10-11,17H2,1H3/t13-/m1/s1
InChIKeyIPNCPDIIAMKEPG-CYBMUJFWSA-N
MW288.42 g/mol
LogP3.46
Rot. Bonds6

About (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol

(2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol (PubChem CID 22872875) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol
PubChem CID22872875
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol
SMILESCc1cccc(Oc2cccc(NC[C@@H](N)CS)c2)c1
InChIInChI=1S/C16H20N2OS/c1-12-4-2-6-15(8-12)19-16-7-3-5-14(9-16)18-10-13(17)11-20/h2-9,13,18,20H,10-11,17H2,1H3/t13-/m1/s1
InChIKeyIPNCPDIIAMKEPG-CYBMUJFWSA-N
XLogP3.46
TPSA47.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol?
The IUPAC name of (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol (CID 22872875) is (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol.
What is the SMILES notation for (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol?
The canonical SMILES for (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol is Cc1cccc(Oc2cccc(NC[C@@H](N)CS)c2)c1.
What is the InChIKey of (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol?
The InChIKey is IPNCPDIIAMKEPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-4-2-6-15(8-12)19-16-7-3-5-14(9-16)18-10-13(17)11-20/h2-9,13,18,20H,10-11,17H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol?
(2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol has a molecular weight of 288.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-(3-methylphenoxy)anilino]propane-1-thiol is sourced from PubChem (CID 22872875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).