N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide

C23H21N3O2S — CID 4930645

IUPACN-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O2S/c1-16-11-13-18(14-12-16)21(27)26-23(29)25-20-10-6-5-9-19(20)22(28)24-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyNYGFQWJPZWXAQX-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.05
Rot. Bonds5

About N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide

N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide (PubChem CID 4930645) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
PubChem CID4930645
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O2S/c1-16-11-13-18(14-12-16)21(27)26-23(29)25-20-10-6-5-9-19(20)22(28)24-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyNYGFQWJPZWXAQX-UHFFFAOYSA-N
XLogP4.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide (CID 4930645) is N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide?
The InChIKey is NYGFQWJPZWXAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-16-11-13-18(14-12-16)21(27)26-23(29)25-20-10-6-5-9-19(20)22(28)24-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide?
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide has a molecular weight of 403.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4930645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).