4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide

C15H14F2N2S — CID 81286157

IUPAC4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Nc2c(F)cc(C(N)=S)cc2F)cc1C
InChIInChI=1S/C15H14F2N2S/c1-8-3-4-11(5-9(8)2)19-14-12(16)6-10(15(18)20)7-13(14)17/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyKXLOKOZICNBDIW-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.96
Rot. Bonds3

About 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide

4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide (PubChem CID 81286157) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
PubChem CID81286157
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Nc2c(F)cc(C(N)=S)cc2F)cc1C
InChIInChI=1S/C15H14F2N2S/c1-8-3-4-11(5-9(8)2)19-14-12(16)6-10(15(18)20)7-13(14)17/h3-7,19H,1-2H3,(H2,18,20)
InChIKeyKXLOKOZICNBDIW-UHFFFAOYSA-N
XLogP3.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.96
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-(2,5-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81286810
3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide
CID 81286333
4-(2,6-dichloro-3-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 81285280
4-(3-bromo-5-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107583711
4-(2,6-difluoro-3-methylanilino)-2-methylbenzenecarbothioamide
CID 82818839
2-(3,4-dimethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767157
3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
CID 82818840
4-[(2,6-dimethyl-3-pyridinyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286283
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
4-(3-bromo-2-methylanilino)-3,5-difluorobenzenecarbothioamide
CID 107635458
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzenecarbothioamide
CID 81286336

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide (CID 81286157) is 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide is Cc1ccc(Nc2c(F)cc(C(N)=S)cc2F)cc1C.
What is the InChIKey of 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is KXLOKOZICNBDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-8-3-4-11(5-9(8)2)19-14-12(16)6-10(15(18)20)7-13(14)17/h3-7,19H,1-2H3,(H2,18,20).
What are the key properties of 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide?
4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 292.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).