2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide

C12H12BrFN4S — CID 107535324

IUPAC2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1ccc(CNc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C12H12BrFN4S/c1-18-5-4-7(17-18)6-16-9-3-2-8(12(15)19)10(13)11(9)14/h2-5,16H,6H2,1H3,(H2,15,19)
InChIKeyHSJXDPFBPUZNFP-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.57
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 107535324) has the molecular formula C12H12BrFN4S and a molecular weight of 343.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID107535324
Molecular FormulaC12H12BrFN4S
Molecular Weight343.23 g/mol
Exact Mass342.00
IUPAC Name2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1ccc(CNc2ccc(C(N)=S)c(Br)c2F)n1
InChIInChI=1S/C12H12BrFN4S/c1-18-5-4-7(17-18)6-16-9-3-2-8(12(15)19)10(13)11(9)14/h2-5,16H,6H2,1H3,(H2,15,19)
InChIKeyHSJXDPFBPUZNFP-UHFFFAOYSA-N
XLogP2.57
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.57
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-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
CID 106105216
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 82873759
2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
CID 107534995
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317
3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide
CID 82874016
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
CID 107534968
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide (CID 107535324) is 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide is Cn1ccc(CNc2ccc(C(N)=S)c(Br)c2F)n1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is HSJXDPFBPUZNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4S/c1-18-5-4-7(17-18)6-16-9-3-2-8(12(15)19)10(13)11(9)14/h2-5,16H,6H2,1H3,(H2,15,19).
What are the key properties of 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 343.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107535324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).