3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide

C19H20IN3OS — CID 17175927

IUPAC3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3)CC2)cc1I
InChIInChI=1S/C19H20IN3OS/c1-14-7-8-15(13-17(14)20)18(24)21-19(25)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,21,24,25)
InChIKeyLFFPSMYXZUEGIA-UHFFFAOYSA-N
MW465.36 g/mol
LogP3.44
Rot. Bonds2

About 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide

3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide (PubChem CID 17175927) has the molecular formula C19H20IN3OS and a molecular weight of 465.36 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide
PubChem CID17175927
Molecular FormulaC19H20IN3OS
Molecular Weight465.36 g/mol
Exact Mass465.04
IUPAC Name3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3)CC2)cc1I
InChIInChI=1S/C19H20IN3OS/c1-14-7-8-15(13-17(14)20)18(24)21-19(25)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,21,24,25)
InChIKeyLFFPSMYXZUEGIA-UHFFFAOYSA-N
XLogP3.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenylpiperazine-1-carbothioyl)furan-3-carboxamide
CID 4623489
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide
CID 4945699
4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 17175938
N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
CID 17376762
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide
CID 5121386
N-(4-methylpiperazine-1-carbothioyl)-4-phenylbenzamide
CID 974369
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide (CID 17175927) is 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide is Cc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3)CC2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The InChIKey is LFFPSMYXZUEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3OS/c1-14-7-8-15(13-17(14)20)18(24)21-19(25)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,21,24,25).
What are the key properties of 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide has a molecular weight of 465.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 17175927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).