N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide

C12H18N2OS — CID 61025006

IUPACN-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C12H18N2OS/c1-9-5-6-10(13)8-11(9)14-12(15)4-3-7-16-2/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15)
InChIKeyUYVHMNPPZVUDFW-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.66
Rot. Bonds5

About N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide

N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 61025006) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID61025006
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C12H18N2OS/c1-9-5-6-10(13)8-11(9)14-12(15)4-3-7-16-2/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15)
InChIKeyUYVHMNPPZVUDFW-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide
CID 66114935
N-(5-amino-2-methylphenyl)-4-pyrimidin-2-ylsulfanylbutanamide
CID 28533558
N-(5-amino-2-methylphenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide
CID 115985413
N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
CID 120568724
N-(5-amino-2-methylphenyl)-4-ethoxybutanamide
CID 16793832
N-(5-amino-2-methylphenyl)-4-(dipropylamino)butanamide
CID 16778780
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765
N-(5-amino-2-methylphenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879460
N-(5-amino-2-methylphenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695280
N-(5-amino-2-methylphenyl)-4-(dipropylamino)butanamide;dihydrochloride
CID 120569210

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide (CID 61025006) is N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide is CSCCCC(=O)Nc1cc(N)ccc1C.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is UYVHMNPPZVUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-5-6-10(13)8-11(9)14-12(15)4-3-7-16-2/h5-6,8H,3-4,7,13H2,1-2H3,(H,14,15).
What are the key properties of N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide?
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 238.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61025006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).