N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide

C13H16N4OS — CID 107779663

IUPACN-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
SMILESNc1ccccc1NC(=O)CCCSc1ncc[nH]1
InChIInChI=1S/C13H16N4OS/c14-10-4-1-2-5-11(10)17-12(18)6-3-9-19-13-15-7-8-16-13/h1-2,4-5,7-8H,3,6,9,14H2,(H,15,16)(H,17,18)
InChIKeyLMOIVSMMNLOPPC-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.50
Rot. Bonds6

About N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide

N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide (PubChem CID 107779663) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
PubChem CID107779663
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
SMILESNc1ccccc1NC(=O)CCCSc1ncc[nH]1
InChIInChI=1S/C13H16N4OS/c14-10-4-1-2-5-11(10)17-12(18)6-3-9-19-13-15-7-8-16-13/h1-2,4-5,7-8H,3,6,9,14H2,(H,15,16)(H,17,18)
InChIKeyLMOIVSMMNLOPPC-UHFFFAOYSA-N
XLogP2.50
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
CID 107779795
N-(2-amino-4-methoxyphenyl)-3-(1H-imidazol-2-ylsulfanyl)propanamide
CID 107779657
N-(2-amino-5-chlorophenyl)-2-(1H-imidazol-2-ylsulfanyl)acetamide
CID 107779699
N-(2-aminophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119422835
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
N-(2-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268023
N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-aminophenyl)-4-[ethyl(propyl)amino]butanamide
CID 43268382
1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one
CID 113244401
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-(2-aminophenyl)-4-cyclohexylsulfanylbutanamide
CID 60884706
N-(2-aminophenyl)-4-[methyl(2-methylpropyl)amino]butanamide
CID 43271740

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide (CID 107779663) is N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide is Nc1ccccc1NC(=O)CCCSc1ncc[nH]1.
What is the InChIKey of N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
The InChIKey is LMOIVSMMNLOPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c14-10-4-1-2-5-11(10)17-12(18)6-3-9-19-13-15-7-8-16-13/h1-2,4-5,7-8H,3,6,9,14H2,(H,15,16)(H,17,18).
What are the key properties of N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide has a molecular weight of 276.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 107779663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).