N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide

C13H20N2OS2 — CID 20541422

IUPACN-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide
SMILESCC(C)CSc1ccc(N)c(NC(=O)C(C)S)c1
InChIInChI=1S/C13H20N2OS2/c1-8(2)7-18-10-4-5-11(14)12(6-10)15-13(16)9(3)17/h4-6,8-9,17H,7,14H2,1-3H3,(H,15,16)
InChIKeyVGZUTYWXRZPKNJ-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.27
Rot. Bonds5

About N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide

N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide (PubChem CID 20541422) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide
PubChem CID20541422
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC NameN-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide
SMILESCC(C)CSc1ccc(N)c(NC(=O)C(C)S)c1
InChIInChI=1S/C13H20N2OS2/c1-8(2)7-18-10-4-5-11(14)12(6-10)15-13(16)9(3)17/h4-6,8-9,17H,7,14H2,1-3H3,(H,15,16)
InChIKeyVGZUTYWXRZPKNJ-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]acetamide
CID 20567278
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
N-(2-amino-5-fluorophenyl)-2-methylpropanamide
CID 63257469
N-(2-amino-5-chlorophenyl)-2-(3-methylbutylsulfanyl)propanamide
CID 107749184
N-(2-amino-5-propylsulfanylphenyl)-4-iodobenzamide
CID 43549022
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
CID 81091832
N-(2-amino-5-chlorophenyl)-2-methylsulfanylpropanamide
CID 61023322
1-(2-amino-5-propylsulfanylphenyl)-3-cyclohexylurea
CID 43551185
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide?
The IUPAC name of N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide (CID 20541422) is N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide is CC(C)CSc1ccc(N)c(NC(=O)C(C)S)c1.
What is the InChIKey of N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide?
The InChIKey is VGZUTYWXRZPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-8(2)7-18-10-4-5-11(14)12(6-10)15-13(16)9(3)17/h4-6,8-9,17H,7,14H2,1-3H3,(H,15,16).
What are the key properties of N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide?
N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide has a molecular weight of 284.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(2-methylpropylsulfanyl)phenyl]-2-sulfanylpropanamide is sourced from PubChem (CID 20541422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).