2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide

C17H13BrN2S — CID 114882260

IUPAC2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1ccc2ccccc2c1
InChIInChI=1S/C17H13BrN2S/c18-14-6-3-7-15(16(14)17(19)21)20-13-9-8-11-4-1-2-5-12(11)10-13/h1-10,20H,(H2,19,21)
InChIKeyBCRRQTKNDFXGND-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.98
Rot. Bonds3

About 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide

2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide (PubChem CID 114882260) has the molecular formula C17H13BrN2S and a molecular weight of 357.28 g/mol. Its IUPAC name is 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
PubChem CID114882260
Molecular FormulaC17H13BrN2S
Molecular Weight357.28 g/mol
Exact Mass356.00
IUPAC Name2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1ccc2ccccc2c1
InChIInChI=1S/C17H13BrN2S/c18-14-6-3-7-15(16(14)17(19)21)20-13-9-8-11-4-1-2-5-12(11)10-13/h1-10,20H,(H2,19,21)
InChIKeyBCRRQTKNDFXGND-UHFFFAOYSA-N
XLogP4.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.98
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

2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 114882344
2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
CID 107806301
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
2-(naphthalen-2-ylamino)benzamide
CID 70089831
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-bromo-6-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114881877
3-(naphthalen-2-ylamino)pyridazine-4-carbothioamide
CID 80511098
2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522
2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 79515422
1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
CID 7142
1-N-ethyl-2-N-naphthalen-2-ylbenzene-1,2-diamine
CID 21321128

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide (CID 114882260) is 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1Nc1ccc2ccccc2c1.
What is the InChIKey of 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide?
The InChIKey is BCRRQTKNDFXGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2S/c18-14-6-3-7-15(16(14)17(19)21)20-13-9-8-11-4-1-2-5-12(11)10-13/h1-10,20H,(H2,19,21).
What are the key properties of 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide?
2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide has a molecular weight of 357.28 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114882260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).