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

C19H21N3O2S — CID 170754533

IUPAC3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
SMILESCSC(N)CC#N.Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C15H13NO2.C4H8N2S/c1-10-3-5-11(6-4-10)12-7-8-14-13(9-12)16(2)15(17)18-14;1-7-4(6)2-3-5/h3-9H,1-2H3;4H,2,6H2,1H3
InChIKeyPLFFQLDDFNMQNW-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.65
Rot. Bonds3

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

3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one (PubChem CID 170754533) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
PubChem CID170754533
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
SMILESCSC(N)CC#N.Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1
InChIInChI=1S/C15H13NO2.C4H8N2S/c1-10-3-5-11(6-4-10)12-7-8-14-13(9-12)16(2)15(17)18-14;1-7-4(6)2-3-5/h3-9H,1-2H3;4H,2,6H2,1H3
InChIKeyPLFFQLDDFNMQNW-UHFFFAOYSA-N
XLogP3.65
TPSA84.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one (CID 170754533) is 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one is CSC(N)CC#N.Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1.
What is the InChIKey of 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one?
The InChIKey is PLFFQLDDFNMQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2.C4H8N2S/c1-10-3-5-11(6-4-10)12-7-8-14-13(9-12)16(2)15(17)18-14;1-7-4(6)2-3-5/h3-9H,1-2H3;4H,2,6H2,1H3.
What are the key properties of 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one?
3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one has a molecular weight of 355.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylsulfanylpropanenitrile;3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 170754533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).