N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide

C13H17BrN2OS — CID 80594661

IUPACN-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide
SMILESCc1cc(Br)cc(N)c1NC(=O)C1CCCCS1
InChIInChI=1S/C13H17BrN2OS/c1-8-6-9(14)7-10(15)12(8)16-13(17)11-4-2-3-5-18-11/h6-7,11H,2-5,15H2,1H3,(H,16,17)
InChIKeyZRUFMHCKMQUVSR-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.56
Rot. Bonds2

About N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide

N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide (PubChem CID 80594661) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide
PubChem CID80594661
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide
SMILESCc1cc(Br)cc(N)c1NC(=O)C1CCCCS1
InChIInChI=1S/C13H17BrN2OS/c1-8-6-9(14)7-10(15)12(8)16-13(17)11-4-2-3-5-18-11/h6-7,11H,2-5,15H2,1H3,(H,16,17)
InChIKeyZRUFMHCKMQUVSR-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide?
The IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide (CID 80594661) is N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide.
What is the SMILES notation for N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide?
The canonical SMILES for N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide is Cc1cc(Br)cc(N)c1NC(=O)C1CCCCS1.
What is the InChIKey of N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide?
The InChIKey is ZRUFMHCKMQUVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8-6-9(14)7-10(15)12(8)16-13(17)11-4-2-3-5-18-11/h6-7,11H,2-5,15H2,1H3,(H,16,17).
What are the key properties of N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide?
N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide has a molecular weight of 329.26 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide is sourced from PubChem (CID 80594661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).