3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C20H20N4O4S — CID 4936132

IUPAC3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4S/c25-18(14-7-6-8-15(13-14)24(27)28)22-20(29)21-17-10-3-2-9-16(17)19(26)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12H2,(H2,21,22,25,29)
InChIKeyHQNLFWZXSUALSR-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.35
Rot. Bonds4

About 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4936132) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID4936132
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O4S/c25-18(14-7-6-8-15(13-14)24(27)28)22-20(29)21-17-10-3-2-9-16(17)19(26)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12H2,(H2,21,22,25,29)
InChIKeyHQNLFWZXSUALSR-UHFFFAOYSA-N
XLogP3.35
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.35
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

3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 1313581
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4932847
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 4936132) is 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1C(=O)N1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is HQNLFWZXSUALSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c25-18(14-7-6-8-15(13-14)24(27)28)22-20(29)21-17-10-3-2-9-16(17)19(26)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12H2,(H2,21,22,25,29).
What are the key properties of 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 412.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4936132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).