3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide

C25H24N4O3S — CID 26164336

IUPAC3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)Cc3ccccc3C)cc2)c1
InChIInChI=1S/C25H24N4O3S/c1-16-6-5-9-20(14-16)23(31)26-21-12-10-18(11-13-21)24(32)28-29-25(33)27-22(30)15-19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)(H2,27,29,30,33)
InChIKeyKKBAPWPOMLGQEF-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.43
Rot. Bonds5

About 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide

3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide (PubChem CID 26164336) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
PubChem CID26164336
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)Cc3ccccc3C)cc2)c1
InChIInChI=1S/C25H24N4O3S/c1-16-6-5-9-20(14-16)23(31)26-21-12-10-18(11-13-21)24(32)28-29-25(33)27-22(30)15-19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)(H2,27,29,30,33)
InChIKeyKKBAPWPOMLGQEF-UHFFFAOYSA-N
XLogP3.43
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
4-tert-butyl-N-[4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164225
2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4927060
3-methyl-N-[4-[(propanoylamino)carbamoyl]phenyl]benzamide
CID 909687
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353
4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639647
4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164219
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503366
N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164162
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052
methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
CID 17178369

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide (CID 26164336) is 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)Cc3ccccc3C)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
The InChIKey is KKBAPWPOMLGQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16-6-5-9-20(14-16)23(31)26-21-12-10-18(11-13-21)24(32)28-29-25(33)27-22(30)15-19-8-4-3-7-17(19)2/h3-14H,15H2,1-2H3,(H,26,31)(H,28,32)(H2,27,29,30,33).
What are the key properties of 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide?
3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 26164336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).