3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide

C21H28N4O2S — CID 56587087

IUPAC3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C21H28N4O2S/c1-24(2)13-14-25(16-17-8-4-3-5-9-17)21(27)23-18-10-6-7-11-19(18)28-15-12-20(22)26/h3-11H,12-16H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyLIRHRNYDGYKRRG-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.25
Rot. Bonds10

About 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide

3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 56587087) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide
PubChem CID56587087
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C21H28N4O2S/c1-24(2)13-14-25(16-17-8-4-3-5-9-17)21(27)23-18-10-6-7-11-19(18)28-15-12-20(22)26/h3-11H,12-16H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyLIRHRNYDGYKRRG-UHFFFAOYSA-N
XLogP3.25
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[2-(dimethylamino)ethyl-(2-methylpropyl)carbamoyl]amino]phenyl]sulfanylacetamide
CID 78888857
3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide
CID 56586769
2-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]-N,N-dimethylacetamide
CID 60577554
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010345
1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
CID 86987076
1-benzyl-1-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)urea
CID 23931180
1-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-naphthalen-1-ylurea
CID 78894452
3-[benzyl(2,3-dihydro-1H-inden-4-ylcarbamoyl)amino]propanamide
CID 118764444
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide (CID 56587087) is 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide is CN(C)CCN(Cc1ccccc1)C(=O)Nc1ccccc1SCCC(N)=O.
What is the InChIKey of 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is LIRHRNYDGYKRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-24(2)13-14-25(16-17-8-4-3-5-9-17)21(27)23-18-10-6-7-11-19(18)28-15-12-20(22)26/h3-11H,12-16H2,1-2H3,(H2,22,26)(H,23,27).
What are the key properties of 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide?
3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 400.55 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 56587087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).