N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide

C36H37ClN6O2S — CID 11169744

IUPACN-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C36H37ClN6O2S/c37-30-14-11-28(12-15-30)34(44)40-36(46)39-31-25-29(35(45)43-19-17-38-18-20-43)13-16-32(31)41-21-23-42(24-22-41)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-16,25,33,38H,17-24H2,(H2,39,40,44,46)
InChIKeyAZVXXFHGOGVIQL-UHFFFAOYSA-N
MW653.25 g/mol
LogP5.42
Rot. Bonds7

About N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide

N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide (PubChem CID 11169744) has the molecular formula C36H37ClN6O2S and a molecular weight of 653.25 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide
PubChem CID11169744
Molecular FormulaC36H37ClN6O2S
Molecular Weight653.25 g/mol
Exact Mass652.24
IUPAC NameN-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C36H37ClN6O2S/c37-30-14-11-28(12-15-30)34(44)40-36(46)39-31-25-29(35(45)43-19-17-38-18-20-43)13-16-32(31)41-21-23-42(24-22-41)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-16,25,33,38H,17-24H2,(H2,39,40,44,46)
InChIKeyAZVXXFHGOGVIQL-UHFFFAOYSA-N
XLogP5.42
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.25
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea
CID 11204200
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea
CID 11364931
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 11157724
(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide
CID 11467776
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
CID 11376490
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide (CID 11169744) is N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide is O=C(NC(=S)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide?
The InChIKey is AZVXXFHGOGVIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O2S/c37-30-14-11-28(12-15-30)34(44)40-36(46)39-31-25-29(35(45)43-19-17-38-18-20-43)13-16-32(31)41-21-23-42(24-22-41)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-16,25,33,38H,17-24H2,(H2,39,40,44,46).
What are the key properties of N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide?
N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide has a molecular weight of 653.25 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 11169744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).