N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide

C37H39BrN4O3S — CID 17339758

IUPACN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C37H39BrN4O3S/c1-26(2)19-24-45-33-18-17-29(25-31(33)38)35(43)40-37(46)39-32-16-10-9-15-30(32)36(44)42-22-20-41(21-23-42)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-18,25-26,34H,19-24H2,1-2H3,(H2,39,40,43,46)
InChIKeyCZWQPPZKMMEBNG-UHFFFAOYSA-N
MW699.71 g/mol
LogP7.55
Rot. Bonds10

About N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide (PubChem CID 17339758) has the molecular formula C37H39BrN4O3S and a molecular weight of 699.71 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
PubChem CID17339758
Molecular FormulaC37H39BrN4O3S
Molecular Weight699.71 g/mol
Exact Mass698.19
IUPAC NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C37H39BrN4O3S/c1-26(2)19-24-45-33-18-17-29(25-31(33)38)35(43)40-37(46)39-32-16-10-9-15-30(32)36(44)42-22-20-41(21-23-42)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-18,25-26,34H,19-24H2,1-2H3,(H2,39,40,43,46)
InChIKeyCZWQPPZKMMEBNG-UHFFFAOYSA-N
XLogP7.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.71
LogP ≤ 57.55
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

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982063
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4948221
3-bromo-4-(3-methylbutoxy)-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17339427
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073070
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide (CID 17339758) is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br.
What is the InChIKey of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The InChIKey is CZWQPPZKMMEBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BrN4O3S/c1-26(2)19-24-45-33-18-17-29(25-31(33)38)35(43)40-37(46)39-32-16-10-9-15-30(32)36(44)42-22-20-41(21-23-42)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-18,25-26,34H,19-24H2,1-2H3,(H2,39,40,43,46).
What are the key properties of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide?
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide has a molecular weight of 699.71 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).