N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide

C14H22N2OS — CID 60851275

IUPACN-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCSc1ccc(NC(=O)CCCNC(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-11(2)15-10-4-5-14(17)16-12-6-8-13(18-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyBWWMFBXDVMTKAI-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.13
Rot. Bonds7

About N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide

N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide (PubChem CID 60851275) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
PubChem CID60851275
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCSc1ccc(NC(=O)CCCNC(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-11(2)15-10-4-5-14(17)16-12-6-8-13(18-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyBWWMFBXDVMTKAI-UHFFFAOYSA-N
XLogP3.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(propanoylamino)phenyl]-4-(propan-2-ylamino)butanamide
CID 60850102
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
N-(4-ethoxyphenyl)-4-(propan-2-ylamino)butanamide
CID 54928721
4-amino-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 119273782
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
CID 144997484
N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 63334817
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-(propan-2-ylamino)butanamide
CID 60849921
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
N-(2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylamino)butanamide
CID 60849517
4-azido-N-(4-methylsulfanylphenyl)butanamide
CID 42611968
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 60936666

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide (CID 60851275) is N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide is CSc1ccc(NC(=O)CCCNC(C)C)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is BWWMFBXDVMTKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11(2)15-10-4-5-14(17)16-12-6-8-13(18-3)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide?
N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 266.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 60851275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).