1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea

C13H13N3OS — CID 86044554

IUPAC1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea
SMILESCNC(=S)NC=C(C#N)C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13N3OS/c1-9-3-5-10(6-4-9)12(17)11(7-14)8-16-13(18)15-2/h3-6,8H,1-2H3,(H2,15,16,18)
InChIKeyOKGOMXUVGALOTD-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.68
Rot. Bonds3

About 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea

1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea (PubChem CID 86044554) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea
PubChem CID86044554
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea
SMILESCNC(=S)NC=C(C#N)C(=O)c1ccc(C)cc1
InChIInChI=1S/C13H13N3OS/c1-9-3-5-10(6-4-9)12(17)11(7-14)8-16-13(18)15-2/h3-6,8H,1-2H3,(H2,15,16,18)
InChIKeyOKGOMXUVGALOTD-UHFFFAOYSA-N
XLogP1.68
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea?
The IUPAC name of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea (CID 86044554) is 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea?
The canonical SMILES for 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea is CNC(=S)NC=C(C#N)C(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea?
The InChIKey is OKGOMXUVGALOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-3-5-10(6-4-9)12(17)11(7-14)8-16-13(18)15-2/h3-6,8H,1-2H3,(H2,15,16,18).
What are the key properties of 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea?
1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea has a molecular weight of 259.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-methylthiourea is sourced from PubChem (CID 86044554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).