N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide

C16H20N2O2S — CID 28979227

IUPACN-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
SMILESCc1c(N)cccc1NC(=O)CCCSCc1ccco1
InChIInChI=1S/C16H20N2O2S/c1-12-14(17)6-2-7-15(12)18-16(19)8-4-10-21-11-13-5-3-9-20-13/h2-3,5-7,9H,4,8,10-11,17H2,1H3,(H,18,19)
InChIKeyBBJOXLZAFIDROM-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.82
Rot. Bonds7

About N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide

N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide (PubChem CID 28979227) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
PubChem CID28979227
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
SMILESCc1c(N)cccc1NC(=O)CCCSCc1ccco1
InChIInChI=1S/C16H20N2O2S/c1-12-14(17)6-2-7-15(12)18-16(19)8-4-10-21-11-13-5-3-9-20-13/h2-3,5-7,9H,4,8,10-11,17H2,1H3,(H,18,19)
InChIKeyBBJOXLZAFIDROM-UHFFFAOYSA-N
XLogP3.82
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
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-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979241
1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607945
N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide
CID 63119327
1-(3-chloro-2-methylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607944
N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66102876
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(3-amino-2-methylphenyl)-4-propoxybutanamide
CID 43247848
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
N-(3-amino-2-methylphenyl)furan-2-carboxamide
CID 16775861
N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide
CID 61304602
N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286429
N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide
CID 113373810

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide (CID 28979227) is N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide is Cc1c(N)cccc1NC(=O)CCCSCc1ccco1.
What is the InChIKey of N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide?
The InChIKey is BBJOXLZAFIDROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12-14(17)6-2-7-15(12)18-16(19)8-4-10-21-11-13-5-3-9-20-13/h2-3,5-7,9H,4,8,10-11,17H2,1H3,(H,18,19).
What are the key properties of N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide?
N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide has a molecular weight of 304.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide is sourced from PubChem (CID 28979227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).