2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide

C13H15BrN4S — CID 107278051

IUPAC2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nn(C)cc1CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H15BrN4S/c1-8-9(7-18(2)17-8)6-16-10-3-4-11(13(15)19)12(14)5-10/h3-5,7,16H,6H2,1-2H3,(H2,15,19)
InChIKeyNJYGMOLJTRDBPN-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.74
Rot. Bonds4

About 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide

2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 107278051) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID107278051
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nn(C)cc1CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H15BrN4S/c1-8-9(7-18(2)17-8)6-16-10-3-4-11(13(15)19)12(14)5-10/h3-5,7,16H,6H2,1-2H3,(H2,15,19)
InChIKeyNJYGMOLJTRDBPN-UHFFFAOYSA-N
XLogP2.74
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.74
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-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzamide
CID 83086550
3-[(1,3-dimethylpyrazol-4-yl)methylamino]pyridine-4-carbothioamide
CID 112669875
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107277802
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 55201550
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
2-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]-N,N-dimethylbenzamide
CID 83089965
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide (CID 107278051) is 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is Cc1nn(C)cc1CNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is NJYGMOLJTRDBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-8-9(7-18(2)17-8)6-16-10-3-4-11(13(15)19)12(14)5-10/h3-5,7,16H,6H2,1-2H3,(H2,15,19).
What are the key properties of 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide?
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 339.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107278051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).