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

C36H37BrN4O3S — CID 17352331

IUPACN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C36H37BrN4O3S/c1-25(2)24-44-32-18-17-28(23-30(32)37)34(42)39-36(45)38-31-16-10-9-15-29(31)35(43)41-21-19-40(20-22-41)33(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-18,23,25,33H,19-22,24H2,1-2H3,(H2,38,39,42,45)
InChIKeyTYIBEVAHEFDMNX-UHFFFAOYSA-N
MW685.69 g/mol
LogP7.16
Rot. Bonds9

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

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide (PubChem CID 17352331) has the molecular formula C36H37BrN4O3S and a molecular weight of 685.69 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
PubChem CID17352331
Molecular FormulaC36H37BrN4O3S
Molecular Weight685.69 g/mol
Exact Mass684.18
IUPAC NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br
InChIInChI=1S/C36H37BrN4O3S/c1-25(2)24-44-32-18-17-28(23-30(32)37)34(42)39-36(45)38-31-16-10-9-15-29(31)35(43)41-21-19-40(20-22-41)33(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-18,23,25,33H,19-22,24H2,1-2H3,(H2,38,39,42,45)
InChIKeyTYIBEVAHEFDMNX-UHFFFAOYSA-N
XLogP7.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.69
LogP ≤ 57.16
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-(3-methylbutoxy)benzamide
CID 17339758
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4948221
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982063
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 4948276
3-bromo-4-(2-methylpropoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094082
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073070

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide (CID 17352331) is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(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-(2-methylpropoxy)benzamide?
The InChIKey is TYIBEVAHEFDMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrN4O3S/c1-25(2)24-44-32-18-17-28(23-30(32)37)34(42)39-36(45)38-31-16-10-9-15-29(31)35(43)41-21-19-40(20-22-41)33(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-18,23,25,33H,19-22,24H2,1-2H3,(H2,38,39,42,45).
What are the key properties of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide?
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide has a molecular weight of 685.69 g/mol, XLogP of 7.16, 9 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-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17352331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).