3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide

C16H16BrFN2S — CID 82786519

IUPAC3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
SMILESCc1cc(CNc2ccc(C(N)=S)cc2Br)cc(C)c1F
InChIInChI=1S/C16H16BrFN2S/c1-9-5-11(6-10(2)15(9)18)8-20-14-4-3-12(16(19)21)7-13(14)17/h3-7,20H,8H2,1-2H3,(H2,19,21)
InChIKeyYCUKWAAHXQDNRU-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.45
Rot. Bonds4

About 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide

3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide (PubChem CID 82786519) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
PubChem CID82786519
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
SMILESCc1cc(CNc2ccc(C(N)=S)cc2Br)cc(C)c1F
InChIInChI=1S/C16H16BrFN2S/c1-9-5-11(6-10(2)15(9)18)8-20-14-4-3-12(16(19)21)7-13(14)17/h3-7,20H,8H2,1-2H3,(H2,19,21)
InChIKeyYCUKWAAHXQDNRU-UHFFFAOYSA-N
XLogP4.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.45
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

3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
CID 82804567
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 82804317
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide (CID 82786519) is 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide is Cc1cc(CNc2ccc(C(N)=S)cc2Br)cc(C)c1F.
What is the InChIKey of 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is YCUKWAAHXQDNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-9-5-11(6-10(2)15(9)18)8-20-14-4-3-12(16(19)21)7-13(14)17/h3-7,20H,8H2,1-2H3,(H2,19,21).
What are the key properties of 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide?
3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide has a molecular weight of 367.29 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 82786519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).