2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide

C15H14F2N2S2 — CID 63519733

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C15H14F2N2S2/c1-9-6-7-10(14(18)20)12(8-9)19-11-4-2-3-5-13(11)21-15(16)17/h2-8,15,19H,1H3,(H2,18,20)
InChIKeyOHTBIDCXFSRTIZ-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.69
Rot. Bonds5

About 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide

2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide (PubChem CID 63519733) has the molecular formula C15H14F2N2S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
PubChem CID63519733
Molecular FormulaC15H14F2N2S2
Molecular Weight324.42 g/mol
Exact Mass324.06
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C15H14F2N2S2/c1-9-6-7-10(14(18)20)12(8-9)19-11-4-2-3-5-13(11)21-15(16)17/h2-8,15,19H,1H3,(H2,18,20)
InChIKeyOHTBIDCXFSRTIZ-UHFFFAOYSA-N
XLogP4.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644930
2-(2,6-difluoroanilino)-4-methylbenzenecarbothioamide
CID 62309240
2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile
CID 107926868
4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
CID 62926401
N-[2-(difluoromethylsulfanyl)phenyl]-2,4-dimethylbenzamide
CID 34737714
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
4-methyl-2-(quinolin-8-ylamino)benzenecarbothioamide
CID 62309061
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide
CID 107928513
2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide
CID 107546267
2-methyl-4-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644943
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide (CID 63519733) is 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(Nc2ccccc2SC(F)F)c1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide?
The InChIKey is OHTBIDCXFSRTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S2/c1-9-6-7-10(14(18)20)12(8-9)19-11-4-2-3-5-13(11)21-15(16)17/h2-8,15,19H,1H3,(H2,18,20).
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide?
2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide has a molecular weight of 324.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 63519733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).