2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide

C12H12F2N4S — CID 107934666

IUPAC2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCn2cccn2)c(F)c1F
InChIInChI=1S/C12H12F2N4S/c13-10-8(12(15)19)2-3-9(11(10)14)16-5-7-18-6-1-4-17-18/h1-4,6,16H,5,7H2,(H2,15,19)
InChIKeyWYHXAAIUJOBBNX-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.91
Rot. Bonds5

About 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide

2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide (PubChem CID 107934666) has the molecular formula C12H12F2N4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide
PubChem CID107934666
Molecular FormulaC12H12F2N4S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCn2cccn2)c(F)c1F
InChIInChI=1S/C12H12F2N4S/c13-10-8(12(15)19)2-3-9(11(10)14)16-5-7-18-6-1-4-17-18/h1-4,6,16H,5,7H2,(H2,15,19)
InChIKeyWYHXAAIUJOBBNX-UHFFFAOYSA-N
XLogP1.91
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trifluoro-N-(2-pyrazol-1-ylethyl)aniline
CID 54961881
3-(2-pyrazol-1-ylethylamino)pyridazine-4-carbothioamide
CID 80512148
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 107934886
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide (CID 107934666) is 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCn2cccn2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide?
The InChIKey is WYHXAAIUJOBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4S/c13-10-8(12(15)19)2-3-9(11(10)14)16-5-7-18-6-1-4-17-18/h1-4,6,16H,5,7H2,(H2,15,19).
What are the key properties of 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide?
2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide has a molecular weight of 282.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 107934666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).