N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide

C14H18N4OS — CID 107779795

IUPACN-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
SMILESCc1ccc(N)cc1NC(=O)CCCSc1ncc[nH]1
InChIInChI=1S/C14H18N4OS/c1-10-4-5-11(15)9-12(10)18-13(19)3-2-8-20-14-16-6-7-17-14/h4-7,9H,2-3,8,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyPDRFXIVHDCUDJS-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.81
Rot. Bonds6

About N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide

N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide (PubChem CID 107779795) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
PubChem CID107779795
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
SMILESCc1ccc(N)cc1NC(=O)CCCSc1ncc[nH]1
InChIInChI=1S/C14H18N4OS/c1-10-4-5-11(15)9-12(10)18-13(19)3-2-8-20-14-16-6-7-17-14/h4-7,9H,2-3,8,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyPDRFXIVHDCUDJS-UHFFFAOYSA-N
XLogP2.81
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.81
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-pyrimidin-2-ylsulfanylbutanamide
CID 28533558
N-(2-aminophenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide
CID 107779663
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
N-(5-amino-2-methylphenyl)-4-(dipropylamino)butanamide
CID 16778780
N-(2-amino-4-methoxyphenyl)-3-(1H-imidazol-2-ylsulfanyl)propanamide
CID 107779657
7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
N-(5-amino-2-methylphenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695280
N-(5-amino-2-methylphenyl)-4-(dipropylamino)butanamide;dihydrochloride
CID 120569210
N-(5-amino-2-methylphenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879460
N-(4-amino-2-methylphenyl)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63695851
N-(5-amino-2-methylphenyl)-4-(2-oxopyrimidin-1-yl)butanamide
CID 16788281
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide (CID 107779795) is N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide is Cc1ccc(N)cc1NC(=O)CCCSc1ncc[nH]1.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
The InChIKey is PDRFXIVHDCUDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10-4-5-11(15)9-12(10)18-13(19)3-2-8-20-14-16-6-7-17-14/h4-7,9H,2-3,8,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide?
N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide has a molecular weight of 290.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-4-(1H-imidazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 107779795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).