N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide

C20H17BrN2OS — CID 54784453

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCc1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C20H17BrN2OS/c1-13-9-10-18(17(21)11-13)22-20(25)23-19(24)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-11H,12H2,1H3,(H2,22,23,24,25)
InChIKeyBOTCCYLBZJVLOR-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.97
Rot. Bonds3

About N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide (PubChem CID 54784453) has the molecular formula C20H17BrN2OS and a molecular weight of 413.34 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
PubChem CID54784453
Molecular FormulaC20H17BrN2OS
Molecular Weight413.34 g/mol
Exact Mass412.02
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCc1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C20H17BrN2OS/c1-13-9-10-18(17(21)11-13)22-20(25)23-19(24)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-11H,12H2,1H3,(H2,22,23,24,25)
InChIKeyBOTCCYLBZJVLOR-UHFFFAOYSA-N
XLogP4.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.97
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-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 5228979
N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778596
2-(2-bromo-4-methylphenoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]acetamide
CID 4504606
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
CID 54784813
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-cyclopentylacetamide
CID 54786588
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
N-(2-bromophenyl)-2-naphthalen-1-ylacetamide
CID 835456
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 1302090

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide (CID 54784453) is N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide is Cc1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The InChIKey is BOTCCYLBZJVLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2OS/c1-13-9-10-18(17(21)11-13)22-20(25)23-19(24)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-11H,12H2,1H3,(H2,22,23,24,25).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide has a molecular weight of 413.34 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 54784453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).