N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C23H24N4OS — CID 3837504

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C23H24N4OS/c1-26-13-15-27(16-14-26)19-11-9-18(10-12-19)24-23(29)25-22(28)21-8-4-6-17-5-2-3-7-20(17)21/h2-12H,13-16H2,1H3,(H2,24,25,28,29)
InChIKeyAYLSRRUIJRRKCC-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.72
Rot. Bonds3

About N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 3837504) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID3837504
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C23H24N4OS/c1-26-13-15-27(16-14-26)19-11-9-18(10-12-19)24-23(29)25-22(28)21-8-4-6-17-5-2-3-7-20(17)21/h2-12H,13-16H2,1H3,(H2,24,25,28,29)
InChIKeyAYLSRRUIJRRKCC-UHFFFAOYSA-N
XLogP3.72
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 3837504) is N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is AYLSRRUIJRRKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-26-13-15-27(16-14-26)19-11-9-18(10-12-19)24-23(29)25-22(28)21-8-4-6-17-5-2-3-7-20(17)21/h2-12H,13-16H2,1H3,(H2,24,25,28,29).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3837504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).