2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

C25H25N3O2S — CID 26163888

IUPAC2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-18-9-5-6-12-20(18)17-23(29)28-25(31)27-22-14-8-7-13-21(22)24(30)26-16-15-19-10-3-2-4-11-19/h2-14H,15-17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyQFRYPTNPYDMMPN-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.02
Rot. Bonds7

About 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (PubChem CID 26163888) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
PubChem CID26163888
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C25H25N3O2S/c1-18-9-5-6-12-20(18)17-23(29)28-25(31)27-22-14-8-7-13-21(22)24(30)26-16-15-19-10-3-2-4-11-19/h2-14H,15-17H2,1H3,(H,26,30)(H2,27,28,29,31)
InChIKeyQFRYPTNPYDMMPN-UHFFFAOYSA-N
XLogP4.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.02
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

N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163913
N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163918
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
2-[[2-(2-chlorophenyl)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 29456122
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 100642465
2-[[2-(2-methoxyethylamino)acetyl]amino]-N-(2-phenylethyl)benzamide;hydrochloride
CID 119676959
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (CID 26163888) is 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is Cc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is QFRYPTNPYDMMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-18-9-5-6-12-20(18)17-23(29)28-25(31)27-22-14-8-7-13-21(22)24(30)26-16-15-19-10-3-2-4-11-19/h2-14H,15-17H2,1H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 431.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 26163888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).