N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide

C30H34N4O2S — CID 4948276

IUPACN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O2S/c1-22(2)21-27(35)32-30(37)31-26-16-10-9-15-25(26)29(36)34-19-17-33(18-20-34)28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,28H,17-21H2,1-2H3,(H2,31,32,35,37)
InChIKeyAXJYJJBJOMLXHH-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.09
Rot. Bonds7

About N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide

N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 4948276) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID4948276
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC NameN-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O2S/c1-22(2)21-27(35)32-30(37)31-26-16-10-9-15-25(26)29(36)34-19-17-33(18-20-34)28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,28H,17-21H2,1-2H3,(H2,31,32,35,37)
InChIKeyAXJYJJBJOMLXHH-UHFFFAOYSA-N
XLogP5.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.09
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]-4-methylbenzamide
CID 4948233
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-(2-methylpropoxy)benzamide
CID 17352331
(E)-N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227491
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]thiophene-2-carboxamide
CID 4948035
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 4930482
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4943816

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide (CID 4948276) is N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is AXJYJJBJOMLXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-22(2)21-27(35)32-30(37)31-26-16-10-9-15-25(26)29(36)34-19-17-33(18-20-34)28(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,28H,17-21H2,1-2H3,(H2,31,32,35,37).
What are the key properties of N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide?
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 514.70 g/mol, XLogP of 5.09, 7 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]-3-methylbutanamide is sourced from PubChem (CID 4948276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).