N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide

C21H25N3OS — CID 1299997

IUPACN-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H25N3OS/c1-15-5-8-18(9-6-15)20(25)22-21(26)24-12-10-23(11-13-24)19-14-16(2)4-7-17(19)3/h4-9,14H,10-13H2,1-3H3,(H,22,25,26)
InChIKeyBOGBUFCJECXELS-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.45
Rot. Bonds2

About N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide

N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide (PubChem CID 1299997) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide
PubChem CID1299997
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H25N3OS/c1-15-5-8-18(9-6-15)20(25)22-21(26)24-12-10-23(11-13-24)19-14-16(2)4-7-17(19)3/h4-9,14H,10-13H2,1-3H3,(H,22,25,26)
InChIKeyBOGBUFCJECXELS-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-one
CID 935390
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 766939
PD-168077
CID 3645619
N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 723431
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 791458
3-Benzyl-2-mercapto-3H-quinazolin-4-one
CID 674526
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
2,6-difluoro-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 991048

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide (CID 1299997) is N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N2CCN(c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The InChIKey is BOGBUFCJECXELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-5-8-18(9-6-15)20(25)22-21(26)24-12-10-23(11-13-24)19-14-16(2)4-7-17(19)3/h4-9,14H,10-13H2,1-3H3,(H,22,25,26).
What are the key properties of N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide?
N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide has a molecular weight of 367.52 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)piperazine-1-carbothioyl]-4-methylbenzamide is sourced from PubChem (CID 1299997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).