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

C14H11BrF2N2S — CID 107583711

IUPAC4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1cc(Br)cc(Nc2c(F)cc(C(N)=S)cc2F)c1
InChIInChI=1S/C14H11BrF2N2S/c1-7-2-9(15)6-10(3-7)19-13-11(16)4-8(14(18)20)5-12(13)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyWVJGJDQDXCLSQS-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.41
Rot. Bonds3

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

4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 107583711) has the molecular formula C14H11BrF2N2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID107583711
Molecular FormulaC14H11BrF2N2S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1cc(Br)cc(Nc2c(F)cc(C(N)=S)cc2F)c1
InChIInChI=1S/C14H11BrF2N2S/c1-7-2-9(15)6-10(3-7)19-13-11(16)4-8(14(18)20)5-12(13)17/h2-6,19H,1H3,(H2,18,20)
InChIKeyWVJGJDQDXCLSQS-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-(3-bromo-5-methylanilino)-3-fluorobenzenecarbothioamide
CID 107583698
4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286157
4-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide
CID 81286333
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
4-(4-bromo-2,5-difluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 107612233
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzenecarbothioamide
CID 81286441
3-bromo-4-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 82803841
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 81285280
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide (CID 107583711) is 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide is Cc1cc(Br)cc(Nc2c(F)cc(C(N)=S)cc2F)c1.
What is the InChIKey of 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is WVJGJDQDXCLSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2S/c1-7-2-9(15)6-10(3-7)19-13-11(16)4-8(14(18)20)5-12(13)17/h2-6,19H,1H3,(H2,18,20).
What are the key properties of 4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide?
4-(3-bromo-5-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-5-methylanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 107583711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).