4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide

C14H11BrF2N2S — CID 107635458

IUPAC4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1c(Br)cccc1Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H11BrF2N2S/c1-7-9(15)3-2-4-12(7)19-13-10(16)5-8(14(18)20)6-11(13)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyVFAOAJNTHMNAKV-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.41
Rot. Bonds3

About 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide

4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 107635458) has the molecular formula C14H11BrF2N2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID107635458
Molecular FormulaC14H11BrF2N2S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1c(Br)cccc1Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H11BrF2N2S/c1-7-9(15)3-2-4-12(7)19-13-10(16)5-8(14(18)20)6-11(13)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyVFAOAJNTHMNAKV-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.41
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

4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
3,5-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 81285568
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107583711
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
N-(3-bromo-2-methylphenyl)-3,5-difluoro-4-(methylamino)benzamide
CID 107631048
4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286157
4-[(3-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107635822

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide (CID 107635458) is 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide is Cc1c(Br)cccc1Nc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is VFAOAJNTHMNAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2S/c1-7-9(15)3-2-4-12(7)19-13-10(16)5-8(14(18)20)6-11(13)17/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide?
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 357.22 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 107635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).