2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide

C13H15BrN4S — CID 114882588

IUPAC2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCn1cc(CCNc2cccc(Br)c2C(N)=S)cn1
InChIInChI=1S/C13H15BrN4S/c1-18-8-9(7-17-18)5-6-16-11-4-2-3-10(14)12(11)13(15)19/h2-4,7-8,16H,5-6H2,1H3,(H2,15,19)
InChIKeyWRSVCWMQNNYLEW-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.47
Rot. Bonds5

About 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide

2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide (PubChem CID 114882588) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
PubChem CID114882588
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCn1cc(CCNc2cccc(Br)c2C(N)=S)cn1
InChIInChI=1S/C13H15BrN4S/c1-18-8-9(7-17-18)5-6-16-11-4-2-3-10(14)12(11)13(15)19/h2-4,7-8,16H,5-6H2,1H3,(H2,15,19)
InChIKeyWRSVCWMQNNYLEW-UHFFFAOYSA-N
XLogP2.47
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.47
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

3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100289
3-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 104540597
3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 113392755
5-[2-(1-methylpyrazol-4-yl)ethylamino]pyrazine-2-carbothioamide
CID 80681946
3-amino-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 112579298
8-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 80688703
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 114882691
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide (CID 114882588) is 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide is Cn1cc(CCNc2cccc(Br)c2C(N)=S)cn1.
What is the InChIKey of 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The InChIKey is WRSVCWMQNNYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-18-8-9(7-17-18)5-6-16-11-4-2-3-10(14)12(11)13(15)19/h2-4,7-8,16H,5-6H2,1H3,(H2,15,19).
What are the key properties of 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide has a molecular weight of 339.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114882588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).