N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide

C13H18N2OS — CID 61120496

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
SMILESCCC(NC(=O)c1ccc(C)cc1C)C(N)=S
InChIInChI=1S/C13H18N2OS/c1-4-11(12(14)17)15-13(16)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyFIWNADRYKBQBQS-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.10
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide (PubChem CID 61120496) 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)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
PubChem CID61120496
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
SMILESCCC(NC(=O)c1ccc(C)cc1C)C(N)=S
InChIInChI=1S/C13H18N2OS/c1-4-11(12(14)17)15-13(16)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyFIWNADRYKBQBQS-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.10
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)-4-hydroxy-3-methylbenzamide
CID 107675964
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
CID 113396718
N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82829704
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61121293
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-iodobenzamide
CID 107731519
2,4-dimethyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 94665510
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
CID 61122605
N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-methylphenyl)acetamide
CID 61120290

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide (CID 61120496) is N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide is CCC(NC(=O)c1ccc(C)cc1C)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide?
The InChIKey is FIWNADRYKBQBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-11(12(14)17)15-13(16)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide has a molecular weight of 250.37 g/mol, XLogP of 2.10, 4 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)-2,4-dimethylbenzamide is sourced from PubChem (CID 61120496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).