N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

C19H22N4O3S2 — CID 4778549

IUPACN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C19H22N4O3S2/c1-22-11-13-23(14-12-22)28(25,26)17-9-7-16(8-10-17)20-19(27)21-18(24)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,20,21,24,27)
InChIKeyIIMODNSCBDYZNM-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.75
Rot. Bonds4

About N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (PubChem CID 4778549) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
PubChem CID4778549
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C19H22N4O3S2/c1-22-11-13-23(14-12-22)28(25,26)17-9-7-16(8-10-17)20-19(27)21-18(24)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,20,21,24,27)
InChIKeyIIMODNSCBDYZNM-UHFFFAOYSA-N
XLogP1.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 5155717
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
2-[methyl(methylsulfonyl)amino]-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide
CID 1228113
4-[2-(4-Oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)ethyl]benzene-1-sulfonamide
CID 2470552
4-(8-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025300
4-(6-methyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 127025301
4-[2-(7-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127043469
4-[2-(6-iodo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044999
3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 6457724
4-methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]-N-phenylbenzamide
CID 6461347

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (CID 4778549) is N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The InChIKey is IIMODNSCBDYZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-22-11-13-23(14-12-22)28(25,26)17-9-7-16(8-10-17)20-19(27)21-18(24)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,20,21,24,27).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide has a molecular weight of 418.54 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4778549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).