2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide

C12H10F2N4S2 — CID 107546267

IUPAC2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccccc2SC(F)F)n1
InChIInChI=1S/C12H10F2N4S2/c13-11(14)20-9-4-2-1-3-7(9)17-12-16-6-5-8(18-12)10(15)19/h1-6,11H,(H2,15,19)(H,16,17,18)
InChIKeyNPWOWEQJFGYSFD-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide

2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide (PubChem CID 107546267) has the molecular formula C12H10F2N4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide
PubChem CID107546267
Molecular FormulaC12H10F2N4S2
Molecular Weight312.37 g/mol
Exact Mass312.03
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccccc2SC(F)F)n1
InChIInChI=1S/C12H10F2N4S2/c13-11(14)20-9-4-2-1-3-7(9)17-12-16-6-5-8(18-12)10(15)19/h1-6,11H,(H2,15,19)(H,16,17,18)
InChIKeyNPWOWEQJFGYSFD-UHFFFAOYSA-N
XLogP3.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide (CID 107546267) is 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Nc2ccccc2SC(F)F)n1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide?
The InChIKey is NPWOWEQJFGYSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4S2/c13-11(14)20-9-4-2-1-3-7(9)17-12-16-6-5-8(18-12)10(15)19/h1-6,11H,(H2,15,19)(H,16,17,18).
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide?
2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide has a molecular weight of 312.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).