N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide

C12H15BrN2OS — CID 113396718

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
SMILESCCC(NC(=O)c1ccc(Br)c(C)c1)C(N)=S
InChIInChI=1S/C12H15BrN2OS/c1-3-10(11(14)17)15-12(16)8-4-5-9(13)7(2)6-8/h4-6,10H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyKWWCIVQVCUIGAV-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.55
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide (PubChem CID 113396718) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
PubChem CID113396718
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
SMILESCCC(NC(=O)c1ccc(Br)c(C)c1)C(N)=S
InChIInChI=1S/C12H15BrN2OS/c1-3-10(11(14)17)15-12(16)8-4-5-9(13)7(2)6-8/h4-6,10H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyKWWCIVQVCUIGAV-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.55
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
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-methylpyridine-4-carboxamide
CID 106752988
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
N-(1-amino-1-sulfanylidenebutan-2-yl)quinoxaline-6-carboxamide
CID 55126981
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-N-ethoxy-3-methylbenzamide
CID 115769561
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 81307814
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
CID 114559235
N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
CID 61119501
4-bromo-N-(2-bromo-3-ethylpentyl)-3-methylbenzamide
CID 106288005

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide (CID 113396718) is N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide is CCC(NC(=O)c1ccc(Br)c(C)c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide?
The InChIKey is KWWCIVQVCUIGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-3-10(11(14)17)15-12(16)8-4-5-9(13)7(2)6-8/h4-6,10H,3H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide has a molecular weight of 315.24 g/mol, XLogP of 2.55, 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)-4-bromo-3-methylbenzamide is sourced from PubChem (CID 113396718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).