1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

C20H22N4O3S — CID 43075850

IUPAC1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESO=C(c1cccc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)c1)N1CCCCC1
InChIInChI=1S/C20H22N4O3S/c25-19(23-11-2-1-3-12-23)16-6-4-5-15(13-16)14-21-20(28)22-17-7-9-18(10-8-17)24(26)27/h4-10,13H,1-3,11-12,14H2,(H2,21,22,28)
InChIKeyDJVFIFLDOWVXBJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.71
Rot. Bonds5

About 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea

1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (PubChem CID 43075850) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
PubChem CID43075850
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
SMILESO=C(c1cccc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)c1)N1CCCCC1
InChIInChI=1S/C20H22N4O3S/c25-19(23-11-2-1-3-12-23)16-6-4-5-15(13-16)14-21-20(28)22-17-7-9-18(10-8-17)24(26)27/h4-10,13H,1-3,11-12,14H2,(H2,21,22,28)
InChIKeyDJVFIFLDOWVXBJ-UHFFFAOYSA-N
XLogP3.71
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693306
1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075869
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075864
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
N-ethyl-4-[[3-(pyrrolidine-1-carbonyl)phenyl]methylcarbamoylamino]benzamide
CID 55804667
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea (CID 43075850) is 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is O=C(c1cccc(CNC(=S)Nc2ccc([N+](=O)[O-])cc2)c1)N1CCCCC1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
The InChIKey is DJVFIFLDOWVXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-19(23-11-2-1-3-12-23)16-6-4-5-15(13-16)14-21-20(28)22-17-7-9-18(10-8-17)24(26)27/h4-10,13H,1-3,11-12,14H2,(H2,21,22,28).
What are the key properties of 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea?
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea has a molecular weight of 398.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea is sourced from PubChem (CID 43075850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).