N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide

C17H20N2OS — CID 43187440

IUPACN-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
SMILESCc1ccc(N)cc1NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-15(18)10-16(12)19-17(20)13(2)21-11-14-6-4-3-5-7-14/h3-10,13H,11,18H2,1-2H3,(H,19,20)
InChIKeyVESZWGXTXQLLDU-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.84
Rot. Bonds5

About N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide

N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide (PubChem CID 43187440) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
PubChem CID43187440
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC NameN-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
SMILESCc1ccc(N)cc1NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-12-8-9-15(18)10-16(12)19-17(20)13(2)21-11-14-6-4-3-5-7-14/h3-10,13H,11,18H2,1-2H3,(H,19,20)
InChIKeyVESZWGXTXQLLDU-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-benzylsulfanylpropanamide
CID 43098969
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
N-(5-amino-2-methylphenyl)-2-phenylsulfanylpropanamide
CID 43187416
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23858683
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
N-(5-amino-2-methylphenyl)-2-(2-fluorophenyl)sulfanylpropanamide
CID 43109464
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
(2R)-2-benzylsulfanyl-N-(2-chloro-4-fluorophenyl)propanamide
CID 7377182
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 47011599

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide (CID 43187440) is N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide is Cc1ccc(N)cc1NC(=O)C(C)SCc1ccccc1.
What is the InChIKey of N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide?
The InChIKey is VESZWGXTXQLLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-8-9-15(18)10-16(12)19-17(20)13(2)21-11-14-6-4-3-5-7-14/h3-10,13H,11,18H2,1-2H3,(H,19,20).
What are the key properties of N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide?
N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide has a molecular weight of 300.43 g/mol, XLogP of 3.84, 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)-2-benzylsulfanylpropanamide is sourced from PubChem (CID 43187440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).