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

C33H32N4O2S — CID 4948233

IUPACN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H32N4O2S/c1-24-16-18-27(19-17-24)31(38)35-33(40)34-29-15-9-8-14-28(29)32(39)37-22-20-36(21-23-37)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-19,30H,20-23H2,1H3,(H2,34,35,38,40)
InChIKeyVEFWBVXDMMCJTO-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.67
Rot. Bonds6

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

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 4948233) has the molecular formula C33H32N4O2S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID4948233
Molecular FormulaC33H32N4O2S
Molecular Weight548.71 g/mol
Exact Mass548.22
IUPAC NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H32N4O2S/c1-24-16-18-27(19-17-24)31(38)35-33(40)34-29-15-9-8-14-28(29)32(39)37-22-20-36(21-23-37)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-19,30H,20-23H2,1H3,(H2,34,35,38,40)
InChIKeyVEFWBVXDMMCJTO-UHFFFAOYSA-N
XLogP5.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.67
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]benzamide
CID 4948227
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4948221
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 4948276
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
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 4930482
(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 17271699
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227491
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 4948035

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide (CID 4948233) is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is VEFWBVXDMMCJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2S/c1-24-16-18-27(19-17-24)31(38)35-33(40)34-29-15-9-8-14-28(29)32(39)37-22-20-36(21-23-37)30(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-19,30H,20-23H2,1H3,(H2,34,35,38,40).
What are the key properties of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide?
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 548.71 g/mol, XLogP of 5.67, 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]-4-methylbenzamide is sourced from PubChem (CID 4948233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).