N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide

C20H21N3O2S — CID 134441188

IUPACN-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide
SMILESCc1cc(N(C)C(=O)C(C)(C)N(C=S)c2ccc(O)cc2)ccc1C#N
InChIInChI=1S/C20H21N3O2S/c1-14-11-17(6-5-15(14)12-21)22(4)19(25)20(2,3)23(13-26)16-7-9-18(24)10-8-16/h5-11,13,24H,1-4H3
InChIKeySVCUWIJFBDZPPC-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.78
Rot. Bonds5

About N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide

N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide (PubChem CID 134441188) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide
PubChem CID134441188
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide
SMILESCc1cc(N(C)C(=O)C(C)(C)N(C=S)c2ccc(O)cc2)ccc1C#N
InChIInChI=1S/C20H21N3O2S/c1-14-11-17(6-5-15(14)12-21)22(4)19(25)20(2,3)23(13-26)16-7-9-18(24)10-8-16/h5-11,13,24H,1-4H3
InChIKeySVCUWIJFBDZPPC-UHFFFAOYSA-N
XLogP3.78
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide?
The IUPAC name of N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide (CID 134441188) is N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide.
What is the SMILES notation for N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide?
The canonical SMILES for N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide is Cc1cc(N(C)C(=O)C(C)(C)N(C=S)c2ccc(O)cc2)ccc1C#N.
What is the InChIKey of N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide?
The InChIKey is SVCUWIJFBDZPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14-11-17(6-5-15(14)12-21)22(4)19(25)20(2,3)23(13-26)16-7-9-18(24)10-8-16/h5-11,13,24H,1-4H3.
What are the key properties of N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide?
N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide has a molecular weight of 367.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-3-methylphenyl)-2-(4-hydroxy-N-methanethioylanilino)-N,2-dimethylpropanamide is sourced from PubChem (CID 134441188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).