N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide

C13H17BrN2OS — CID 83144750

IUPACN-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide
SMILESNc1ccc(NC(=O)CC2CCSCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2OS/c14-11-8-10(15)1-2-12(11)16-13(17)7-9-3-5-18-6-4-9/h1-2,8-9H,3-7,15H2,(H,16,17)
InChIKeyBKBVNQKZUKSUSI-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.50
Rot. Bonds3

About N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide

N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide (PubChem CID 83144750) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide
PubChem CID83144750
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide
SMILESNc1ccc(NC(=O)CC2CCSCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2OS/c14-11-8-10(15)1-2-12(11)16-13(17)7-9-3-5-18-6-4-9/h1-2,8-9H,3-7,15H2,(H,16,17)
InChIKeyBKBVNQKZUKSUSI-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83145566
N-(4-amino-2,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 103144489
4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83145281
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-cyclopropylacetamide
CID 107790328
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
N-(4-amino-2-chlorophenyl)-2-cyclohexylacetamide
CID 28776891
N-(3-amino-4-pyridinyl)-2-(thian-4-yl)acetamide
CID 83145658
N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
CID 80709494
N-(4-amino-2-bromophenyl)butanamide
CID 43549445
1-(4-amino-2-bromophenyl)-3-cyclohexylurea
CID 43551414
N-(2-amino-4-bromophenyl)-2-cyclohexylacetamide
CID 43130499
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide (CID 83144750) is N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide is Nc1ccc(NC(=O)CC2CCSCC2)c(Br)c1.
What is the InChIKey of N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide?
The InChIKey is BKBVNQKZUKSUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-11-8-10(15)1-2-12(11)16-13(17)7-9-3-5-18-6-4-9/h1-2,8-9H,3-7,15H2,(H,16,17).
What are the key properties of N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide?
N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide has a molecular weight of 329.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-bromophenyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83144750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).