N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide

C19H19ClN4O3S — CID 1338454

IUPACN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O3S/c20-15-12-13(8-9-17(15)23-10-4-1-5-11-23)21-19(28)22-18(25)14-6-2-3-7-16(14)24(26)27/h2-3,6-9,12H,1,4-5,10-11H2,(H2,21,22,25,28)
InChIKeyZLUYTQSSGPXBPC-UHFFFAOYSA-N
MW418.91 g/mol
LogP4.37
Rot. Bonds4

About N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 1338454) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID1338454
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O3S/c20-15-12-13(8-9-17(15)23-10-4-1-5-11-23)21-19(28)22-18(25)14-6-2-3-7-16(14)24(26)27/h2-3,6-9,12H,1,4-5,10-11H2,(H2,21,22,25,28)
InChIKeyZLUYTQSSGPXBPC-UHFFFAOYSA-N
XLogP4.37
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 2006032
2-fluoro-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091797
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317542
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
CID 7553469

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide (CID 1338454) is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide is O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is ZLUYTQSSGPXBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c20-15-12-13(8-9-17(15)23-10-4-1-5-11-23)21-19(28)22-18(25)14-6-2-3-7-16(14)24(26)27/h2-3,6-9,12H,1,4-5,10-11H2,(H2,21,22,25,28).
What are the key properties of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide?
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 418.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 1338454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).