N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide

C12H15BrN2OS — CID 104851568

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)CC(N)=S)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-3-9(6-10(13)4-7)12(16)15-8(2)5-11(14)17/h3-4,6,8H,5H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyPYDRNQBRPIAVFF-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.55
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide (PubChem CID 104851568) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
PubChem CID104851568
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NC(C)CC(N)=S)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-3-9(6-10(13)4-7)12(16)15-8(2)5-11(14)17/h3-4,6,8H,5H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyPYDRNQBRPIAVFF-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-(4-amino-4-sulfanylidenebutan-2-yl)-3,5-dibromobenzamide
CID 114022621
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4,6-trimethylbenzamide
CID 62092235
3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
CID 104852582
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
3-bromo-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 104852533
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-bromo-5-methyl-N-(3-oxopentan-2-yl)benzamide
CID 104851606
3-bromo-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 99636875
3-bromo-N-(3,3-dimethylbutan-2-yl)-5-methylbenzamide
CID 104853017
2-[(3-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 104850643
N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide
CID 114310754

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide (CID 104851568) is N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NC(C)CC(N)=S)c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide?
The InChIKey is PYDRNQBRPIAVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-7-3-9(6-10(13)4-7)12(16)15-8(2)5-11(14)17/h3-4,6,8H,5H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-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-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide is sourced from PubChem (CID 104851568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).