N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide

C24H26N4O3S2 — CID 4778586

IUPACN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C24H26N4O3S2/c1-27-13-15-28(16-14-27)33(30,31)21-11-9-20(10-12-21)25-24(32)26-23(29)17-19-7-4-6-18-5-2-3-8-22(18)19/h2-12H,13-17H2,1H3,(H2,25,26,29,32)
InChIKeyZBVQTSWMUDRUCA-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.83
Rot. Bonds5

About N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide

N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide (PubChem CID 4778586) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
PubChem CID4778586
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C24H26N4O3S2/c1-27-13-15-28(16-14-27)33(30,31)21-11-9-20(10-12-21)25-24(32)26-23(29)17-19-7-4-6-18-5-2-3-8-22(18)19/h2-12H,13-17H2,1H3,(H2,25,26,29,32)
InChIKeyZBVQTSWMUDRUCA-UHFFFAOYSA-N
XLogP2.83
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.83
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

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4946590
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 26158630
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393539
N-methyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 28642901
N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17231499
3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate
CID 4923345

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide (CID 4778586) is N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide is CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc34)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The InChIKey is ZBVQTSWMUDRUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-27-13-15-28(16-14-27)33(30,31)21-11-9-20(10-12-21)25-24(32)26-23(29)17-19-7-4-6-18-5-2-3-8-22(18)19/h2-12H,13-17H2,1H3,(H2,25,26,29,32).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide has a molecular weight of 482.63 g/mol, XLogP of 2.83, 5 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]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 4778586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).