N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide

C21H25N3O4S — CID 46762223

IUPACN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-27-12-13-28-19-10-8-16(9-11-19)20(26)23-21(29)22-17-6-5-7-18(14-17)24(3)15(2)25/h5-11,14H,4,12-13H2,1-3H3,(H2,22,23,26,29)
InChIKeyPIDOLAGVGANFIN-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.21
Rot. Bonds8

About N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide (PubChem CID 46762223) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
PubChem CID46762223
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-27-12-13-28-19-10-8-16(9-11-19)20(26)23-21(29)22-17-6-5-7-18(14-17)24(3)15(2)25/h5-11,14H,4,12-13H2,1-3H3,(H2,22,23,26,29)
InChIKeyPIDOLAGVGANFIN-UHFFFAOYSA-N
XLogP3.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46762190
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 46762195
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223231
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199

Frequently Asked Questions

What is the IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide (CID 46762223) is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(N(C)C(C)=O)c2)cc1.
What is the InChIKey of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The InChIKey is PIDOLAGVGANFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-27-12-13-28-19-10-8-16(9-11-19)20(26)23-21(29)22-17-6-5-7-18(14-17)24(3)15(2)25/h5-11,14H,4,12-13H2,1-3H3,(H2,22,23,26,29).
What are the key properties of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide has a molecular weight of 415.52 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 46762223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).