N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide

C26H27N3O2S — CID 26163237

IUPACN-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C26H27N3O2S/c1-18(2)20-12-14-21(15-13-20)24(30)28-26(32)27-23-11-7-10-22(16-23)25(31)29(3)17-19-8-5-4-6-9-19/h4-16,18H,17H2,1-3H3,(H2,27,28,30,32)
InChIKeyKERTVKWOAYCPDD-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.21
Rot. Bonds6

About N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide

N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide (PubChem CID 26163237) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
PubChem CID26163237
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C26H27N3O2S/c1-18(2)20-12-14-21(15-13-20)24(30)28-26(32)27-23-11-7-10-22(16-23)25(31)29(3)17-19-8-5-4-6-9-19/h4-16,18H,17H2,1-3H3,(H2,27,28,30,32)
InChIKeyKERTVKWOAYCPDD-UHFFFAOYSA-N
XLogP5.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782745
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
ethyl (E)-4-[[3-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 26163163
3-[(4-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232054
N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17231715
N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17200195
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177808
3-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54842144
3-[(4-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 46474380

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide (CID 26163237) is N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The InChIKey is KERTVKWOAYCPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-18(2)20-12-14-21(15-13-20)24(30)28-26(32)27-23-11-7-10-22(16-23)25(31)29(3)17-19-8-5-4-6-9-19/h4-16,18H,17H2,1-3H3,(H2,27,28,30,32).
What are the key properties of N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide has a molecular weight of 445.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 26163237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).