N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide

C21H28N2OS — CID 100615537

IUPACN-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide
SMILESCCN(CC)c1ccc(CNC(=O)c2ccccc2SC(C)C)cc1
InChIInChI=1S/C21H28N2OS/c1-5-23(6-2)18-13-11-17(12-14-18)15-22-21(24)19-9-7-8-10-20(19)25-16(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)
InChIKeyBRWQWSSSLVIMNW-UHFFFAOYSA-N
MW356.54 g/mol
LogP4.96
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide

N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide (PubChem CID 100615537) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide
PubChem CID100615537
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide
SMILESCCN(CC)c1ccc(CNC(=O)c2ccccc2SC(C)C)cc1
InChIInChI=1S/C21H28N2OS/c1-5-23(6-2)18-13-11-17(12-14-18)15-22-21(24)19-9-7-8-10-20(19)25-16(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)
InChIKeyBRWQWSSSLVIMNW-UHFFFAOYSA-N
XLogP4.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide
CID 53285873
2-propan-2-ylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55556512
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
N-benzyl-2-methylsulfanylbenzamide
CID 966900
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
N-(3-aminobutyl)-2-propan-2-ylsulfanylbenzamide
CID 119498074
N-[(4-acetamidophenyl)methyl]-2-methylsulfanylbenzamide
CID 18153850
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 51319254
N-pentan-3-yl-2-propan-2-ylsulfanylbenzamide
CID 17224632
N-[(4-aminophenyl)methyl]-2-methylsulfanylbenzamide
CID 79214611
N-(2-amino-2-ethylbutyl)-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 119642500
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55964551

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide (CID 100615537) is N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide is CCN(CC)c1ccc(CNC(=O)c2ccccc2SC(C)C)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide?
The InChIKey is BRWQWSSSLVIMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-5-23(6-2)18-13-11-17(12-14-18)15-22-21(24)19-9-7-8-10-20(19)25-16(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,22,24).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide?
N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide has a molecular weight of 356.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 100615537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).