4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide

C19H22N4O3S2 — CID 9241256

IUPAC4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
SMILESCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-14-2-6-16(7-3-14)21-19(27)22-10-12-23(13-11-22)28(25,26)17-8-4-15(5-9-17)18(20)24/h2-9H,10-13H2,1H3,(H2,20,24)(H,21,27)
InChIKeyXSGBUYJEPFWFKG-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.80
Rot. Bonds4

About 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide

4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide (PubChem CID 9241256) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
PubChem CID9241256
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
SMILESCc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cc1
InChIInChI=1S/C19H22N4O3S2/c1-14-2-6-16(7-3-14)21-19(27)22-10-12-23(13-11-22)28(25,26)17-8-4-15(5-9-17)18(20)24/h2-9H,10-13H2,1H3,(H2,20,24)(H,21,27)
InChIKeyXSGBUYJEPFWFKG-UHFFFAOYSA-N
XLogP1.80
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
CID 3308203
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
(3R,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520917
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520918
N-(4-acetylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197196
1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 23879090
methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076397

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide (CID 9241256) is 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide is Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide?
The InChIKey is XSGBUYJEPFWFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-14-2-6-16(7-3-14)21-19(27)22-10-12-23(13-11-22)28(25,26)17-8-4-15(5-9-17)18(20)24/h2-9H,10-13H2,1H3,(H2,20,24)(H,21,27).
What are the key properties of 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide?
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide has a molecular weight of 418.54 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 9241256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).