methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate

C23H25N3O4S — CID 28637844

IUPACmethyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C23H25N3O4S/c1-15-9-11-26(12-10-15)21(28)17-6-4-8-19(14-17)24-23(31)25-20(27)16-5-3-7-18(13-16)22(29)30-2/h3-8,13-15H,9-12H2,1-2H3,(H2,24,25,27,31)
InChIKeyZZLRXXAGLJDQCS-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.47
Rot. Bonds4

About methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 28637844) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID28637844
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C23H25N3O4S/c1-15-9-11-26(12-10-15)21(28)17-6-4-8-19(14-17)24-23(31)25-20(27)16-5-3-7-18(13-16)22(29)30-2/h3-8,13-15H,9-12H2,1-2H3,(H2,24,25,27,31)
InChIKeyZZLRXXAGLJDQCS-UHFFFAOYSA-N
XLogP3.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 28637846
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
3-bromo-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 28637814
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea
CID 28637708
N-(3,4-dimethoxyphenyl)-3-(4-methylpiperidine-1-carbonyl)benzamide
CID 109052372
3-(4-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109050480
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
N-(3,5-dimethylphenyl)-3-(4-methylpiperidine-1-carbonyl)benzamide
CID 109052336
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 28637844) is methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCC(C)CC3)c2)c1.
What is the InChIKey of methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is ZZLRXXAGLJDQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-9-11-26(12-10-15)21(28)17-6-4-8-19(14-17)24-23(31)25-20(27)16-5-3-7-18(13-16)22(29)30-2/h3-8,13-15H,9-12H2,1-2H3,(H2,24,25,27,31).
What are the key properties of methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 28637844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).