2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide

C17H12BrNOS — CID 107278297

IUPAC2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C17H12BrNOS/c18-16-10-14(7-8-15(16)17(19)21)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,19,21)
InChIKeyPZVKFGOFBRRGGN-UHFFFAOYSA-N
MW358.26 g/mol
LogP5.03
Rot. Bonds3

About 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide

2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide (PubChem CID 107278297) has the molecular formula C17H12BrNOS and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
PubChem CID107278297
Molecular FormulaC17H12BrNOS
Molecular Weight358.26 g/mol
Exact Mass356.98
IUPAC Name2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C17H12BrNOS/c18-16-10-14(7-8-15(16)17(19)21)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,19,21)
InChIKeyPZVKFGOFBRRGGN-UHFFFAOYSA-N
XLogP5.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.26
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279
2-bromo-4-naphthalen-2-yloxybenzoic acid
CID 107282443
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
4-methyl-2-naphthalen-2-yloxybenzenecarbothioamide
CID 63519289
2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
2-bromo-4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 107278448
2-(3,5-dinaphthalen-2-yloxyphenoxy)naphthalene
CID 135017313
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 107278243

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide?
The IUPAC name of 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide (CID 107278297) is 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide is NC(=S)c1ccc(Oc2ccc3ccccc3c2)cc1Br.
What is the InChIKey of 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide?
The InChIKey is PZVKFGOFBRRGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNOS/c18-16-10-14(7-8-15(16)17(19)21)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H2,19,21).
What are the key properties of 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide?
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide has a molecular weight of 358.26 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide is sourced from PubChem (CID 107278297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).