N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C25H25N3O3S — CID 4956970

IUPACN,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCN(C)C(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-28(2)24(30)21-10-6-7-11-22(21)26-25(32)27-23(29)19-12-14-20(15-13-19)31-17-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H2,26,27,29,32)
InChIKeyGWWVFDIGQAGGFT-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.14
Rot. Bonds7

About N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 4956970) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID4956970
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCN(C)C(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C25H25N3O3S/c1-28(2)24(30)21-10-6-7-11-22(21)26-25(32)27-23(29)19-12-14-20(15-13-19)31-17-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H2,26,27,29,32)
InChIKeyGWWVFDIGQAGGFT-UHFFFAOYSA-N
XLogP4.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.14
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

2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-methyl-2-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17354045
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 4956970) is N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is CN(C)C(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is GWWVFDIGQAGGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-28(2)24(30)21-10-6-7-11-22(21)26-25(32)27-23(29)19-12-14-20(15-13-19)31-17-16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H2,26,27,29,32).
What are the key properties of N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4956970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).