3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one

C19H20FN3O5S — CID 170754561

IUPAC3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one
SMILESCSC(N)CC#N.Cc1ccc(-c2ccc3oc(=O)n(C(O)(O)O)c3c2)cc1F
InChIInChI=1S/C15H12FNO5.C4H8N2S/c1-8-2-3-9(6-11(8)16)10-4-5-13-12(7-10)17(14(18)22-13)15(19,20)21;1-7-4(6)2-3-5/h2-7,19-21H,1H3;4H,2,6H2,1H3
InChIKeyGCGSIPMHSONGOR-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.80
Rot. Bonds4

About 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one

3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one (PubChem CID 170754561) has the molecular formula C19H20FN3O5S and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one
PubChem CID170754561
Molecular FormulaC19H20FN3O5S
Molecular Weight421.45 g/mol
Exact Mass421.11
IUPAC Name3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one
SMILESCSC(N)CC#N.Cc1ccc(-c2ccc3oc(=O)n(C(O)(O)O)c3c2)cc1F
InChIInChI=1S/C15H12FNO5.C4H8N2S/c1-8-2-3-9(6-11(8)16)10-4-5-13-12(7-10)17(14(18)22-13)15(19,20)21;1-7-4(6)2-3-5/h2-7,19-21H,1H3;4H,2,6H2,1H3
InChIKeyGCGSIPMHSONGOR-UHFFFAOYSA-N
XLogP1.80
TPSA145.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one (CID 170754561) is 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one is CSC(N)CC#N.Cc1ccc(-c2ccc3oc(=O)n(C(O)(O)O)c3c2)cc1F.
What is the InChIKey of 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is GCGSIPMHSONGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5.C4H8N2S/c1-8-2-3-9(6-11(8)16)10-4-5-13-12(7-10)17(14(18)22-13)15(19,20)21;1-7-4(6)2-3-5/h2-7,19-21H,1H3;4H,2,6H2,1H3.
What are the key properties of 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one?
3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 421.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylsulfanylpropanenitrile;5-(3-fluoro-4-methylphenyl)-3-(trihydroxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 170754561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).