3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C22H24IN3O3S — CID 43886905

IUPAC3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCC(C)CC3)c2)cc1I
InChIInChI=1S/C22H24IN3O3S/c1-14-8-10-26(11-9-14)21(28)16-4-3-5-17(12-16)24-22(30)25-20(27)15-6-7-19(29-2)18(23)13-15/h3-7,12-14H,8-11H2,1-2H3,(H2,24,25,27,30)
InChIKeyHDCBDLIDEYIGRJ-UHFFFAOYSA-N
MW537.42 g/mol
LogP4.30
Rot. Bonds4

About 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 43886905) has the molecular formula C22H24IN3O3S and a molecular weight of 537.42 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID43886905
Molecular FormulaC22H24IN3O3S
Molecular Weight537.42 g/mol
Exact Mass537.06
IUPAC Name3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCC(C)CC3)c2)cc1I
InChIInChI=1S/C22H24IN3O3S/c1-14-8-10-26(11-9-14)21(28)16-4-3-5-17(12-16)24-22(30)25-20(27)15-6-7-19(29-2)18(23)13-15/h3-7,12-14H,8-11H2,1-2H3,(H2,24,25,27,30)
InChIKeyHDCBDLIDEYIGRJ-UHFFFAOYSA-N
XLogP4.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 28637844
N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 28637846
3-bromo-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 28637814
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17194981
N-(3,4-dimethoxyphenyl)-3-(4-methylpiperidine-1-carbonyl)benzamide
CID 109052372
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877983
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 43886905) is 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCC(C)CC3)c2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is HDCBDLIDEYIGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O3S/c1-14-8-10-26(11-9-14)21(28)16-4-3-5-17(12-16)24-22(30)25-20(27)15-6-7-19(29-2)18(23)13-15/h3-7,12-14H,8-11H2,1-2H3,(H2,24,25,27,30).
What are the key properties of 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 537.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43886905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).