N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide

C13H18N2OS — CID 61120290

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide
SMILESCCC(NC(=O)Cc1ccccc1C)C(N)=S
InChIInChI=1S/C13H18N2OS/c1-3-11(13(14)17)15-12(16)8-10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyRWDKYBJVMVQQJU-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.72
Rot. Bonds5

About N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide (PubChem CID 61120290) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide
PubChem CID61120290
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide
SMILESCCC(NC(=O)Cc1ccccc1C)C(N)=S
InChIInChI=1S/C13H18N2OS/c1-3-11(13(14)17)15-12(16)8-10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyRWDKYBJVMVQQJU-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-fluorophenyl)acetamide
CID 61118898
N-(1-bromobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 114307554
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61121082
2-(2-methylphenyl)-N-(2,2,4-trimethylhexan-3-yl)acetamide
CID 58709449
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
N-(1-cyanobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 62645818
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
N-(1-aminohexan-2-yl)-2-(2-methylphenyl)acetamide
CID 80697183
2-methyl-3-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 113415884
N-(2-carbamothioylcyclopentyl)-2-(2-methylphenyl)acetamide
CID 62957100

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide (CID 61120290) is N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide is CCC(NC(=O)Cc1ccccc1C)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide?
The InChIKey is RWDKYBJVMVQQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-11(13(14)17)15-12(16)8-10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide has a molecular weight of 250.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 61120290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).