N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide

C23H22N4O3S — CID 22780082

IUPACN-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc2ccccc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O3S/c28-22(25-23(31)24-19-10-8-16-6-2-3-7-17(16)14-19)18-9-11-20(21(15-18)27(29)30)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13H2,(H2,24,25,28,31)
InChIKeyDRLBTXKLEOPNLH-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.87
Rot. Bonds4

About N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide

N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 22780082) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID22780082
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc2ccccc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O3S/c28-22(25-23(31)24-19-10-8-16-6-2-3-7-17(16)14-19)18-9-11-20(21(15-18)27(29)30)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13H2,(H2,24,25,28,31)
InChIKeyDRLBTXKLEOPNLH-UHFFFAOYSA-N
XLogP4.87
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2977799
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17113753
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 137118481
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide (CID 22780082) is N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is DRLBTXKLEOPNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-22(25-23(31)24-19-10-8-16-6-2-3-7-17(16)14-19)18-9-11-20(21(15-18)27(29)30)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13H2,(H2,24,25,28,31).
What are the key properties of N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 434.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 22780082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).