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

C32H30N4O2S — CID 4948227

IUPACN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C32H30N4O2S/c37-30(26-16-8-3-9-17-26)34-32(39)33-28-19-11-10-18-27(28)31(38)36-22-20-35(21-23-36)29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29H,20-23H2,(H2,33,34,37,39)
InChIKeyZMQSKMMMOVKIOF-UHFFFAOYSA-N
MW534.69 g/mol
LogP5.36
Rot. Bonds6

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

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4948227) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID4948227
Molecular FormulaC32H30N4O2S
Molecular Weight534.69 g/mol
Exact Mass534.21
IUPAC NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C32H30N4O2S/c37-30(26-16-8-3-9-17-26)34-32(39)33-28-19-11-10-18-27(28)31(38)36-22-20-35(21-23-36)29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29H,20-23H2,(H2,33,34,37,39)
InChIKeyZMQSKMMMOVKIOF-UHFFFAOYSA-N
XLogP5.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-4-methylbenzamide
CID 4948233
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]-3-methylbutanamide
CID 4948276
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 4930482
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-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 4948035
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227491
N-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]benzamide
CID 32904614
4-fluoro-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4933228

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 4948227) is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZMQSKMMMOVKIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S/c37-30(26-16-8-3-9-17-26)34-32(39)33-28-19-11-10-18-27(28)31(38)36-22-20-35(21-23-36)29(24-12-4-1-5-13-24)25-14-6-2-7-15-25/h1-19,29H,20-23H2,(H2,33,34,37,39).
What are the key properties of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 534.69 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4948227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).