4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide

C12H12F2N4S — CID 107935318

IUPAC4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCc1nn(C)cc1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H12F2N4S/c1-6-9(5-18(2)17-6)16-8-4-3-7(12(15)19)10(13)11(8)14/h3-5,16H,1-2H3,(H2,15,19)
InChIKeyKEYCQLANNHLMFN-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.38
Rot. Bonds3

About 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide

4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107935318) has the molecular formula C12H12F2N4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID107935318
Molecular FormulaC12H12F2N4S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCc1nn(C)cc1Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H12F2N4S/c1-6-9(5-18(2)17-6)16-8-4-3-7(12(15)19)10(13)11(8)14/h3-5,16H,1-2H3,(H2,15,19)
InChIKeyKEYCQLANNHLMFN-UHFFFAOYSA-N
XLogP2.38
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.38
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-difluoro-4-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 107935087
4-(3,5-dimethylanilino)-2,3-difluorobenzenecarbothioamide
CID 107934438
2-amino-3-[(1,3-dimethylpyrazol-4-yl)amino]benzamide
CID 102807082
N-(1,3-dimethylpyrazol-4-yl)-5-fluoropyridin-2-amine
CID 102806096
4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920416
4-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2,3-difluorobenzoic acid
CID 107463581
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 107934500
2-N-(1,3-dimethylpyrazol-4-yl)-3,4-difluorobenzene-1,2-diamine
CID 102803610
2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 107934886
1-amino-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 102806211
6-chloro-N-(1,3-dimethylpyrazol-4-yl)pyridazin-3-amine
CID 102806146

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide (CID 107935318) is 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide is Cc1nn(C)cc1Nc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is KEYCQLANNHLMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4S/c1-6-9(5-18(2)17-6)16-8-4-3-7(12(15)19)10(13)11(8)14/h3-5,16H,1-2H3,(H2,15,19).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide?
4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 282.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)amino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107935318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).