N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide

C11H13BrN2OS — CID 65307805

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC(C)C(N)=S
InChIInChI=1S/C11H13BrN2OS/c1-6-3-4-8(12)5-9(6)11(15)14-7(2)10(13)16/h3-5,7H,1-2H3,(H2,13,16)(H,14,15)
InChIKeySANJYEOPYHVIAV-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.16
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide (PubChem CID 65307805) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide
PubChem CID65307805
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NC(C)C(N)=S
InChIInChI=1S/C11H13BrN2OS/c1-6-3-4-8(12)5-9(6)11(15)14-7(2)10(13)16/h3-5,7H,1-2H3,(H2,13,16)(H,14,15)
InChIKeySANJYEOPYHVIAV-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.16
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-oxopropan-2-yl)-5-bromo-2-methylbenzamide
CID 65307034
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107332820
5-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzamide
CID 107868933
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide
CID 65308301
5-bromo-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 65307144
5-bromo-N-(1-cyclopropylethyl)-2-methylbenzamide
CID 65306796
5-bromo-2-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 65311896
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-hydroxy-3-methylbenzamide
CID 61119089
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-2-methylbenzamide
CID 114208101

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide (CID 65307805) is N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NC(C)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide?
The InChIKey is SANJYEOPYHVIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-6-3-4-8(12)5-9(6)11(15)14-7(2)10(13)16/h3-5,7H,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide has a molecular weight of 301.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-5-bromo-2-methylbenzamide is sourced from PubChem (CID 65307805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).