N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide

C28H30BrN3O2S — CID 17355835

IUPACN-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C28H30BrN3O2S/c1-20(2)34-25-14-13-23(19-24(25)29)27(33)30-28(35)32-17-15-31(16-18-32)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19-20,26H,15-18H2,1-2H3,(H,30,33,35)
InChIKeyOCRILSHRXZHOME-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.66
Rot. Bonds6

About N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide

N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide (PubChem CID 17355835) has the molecular formula C28H30BrN3O2S and a molecular weight of 552.54 g/mol. Its IUPAC name is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide
PubChem CID17355835
Molecular FormulaC28H30BrN3O2S
Molecular Weight552.54 g/mol
Exact Mass551.12
IUPAC NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C28H30BrN3O2S/c1-20(2)34-25-14-13-23(19-24(25)29)27(33)30-28(35)32-17-15-31(16-18-32)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19-20,26H,15-18H2,1-2H3,(H,30,33,35)
InChIKeyOCRILSHRXZHOME-UHFFFAOYSA-N
XLogP5.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-methylbenzamide
CID 4945699
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
CID 17343749
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 4981432
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
(3-bromo-4-propan-2-yloxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 17175880

Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide?
The IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide (CID 17355835) is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide?
The canonical SMILES for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br.
What is the InChIKey of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide?
The InChIKey is OCRILSHRXZHOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O2S/c1-20(2)34-25-14-13-23(19-24(25)29)27(33)30-28(35)32-17-15-31(16-18-32)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19-20,26H,15-18H2,1-2H3,(H,30,33,35).
What are the key properties of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide?
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide has a molecular weight of 552.54 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-bromo-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17355835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).