[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine

C13H14BrN3S — CID 84606128

IUPAC[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine
SMILESNCc1[nH]nc(-c2ccc3c(c2)CCCS3)c1Br
InChIInChI=1S/C13H14BrN3S/c14-12-10(7-15)16-17-13(12)9-3-4-11-8(6-9)2-1-5-18-11/h3-4,6H,1-2,5,7,15H2,(H,16,17)
InChIKeyFELJAFXMGXHUDR-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.34
Rot. Bonds2

About [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine

[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine (PubChem CID 84606128) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine
PubChem CID84606128
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine
SMILESNCc1[nH]nc(-c2ccc3c(c2)CCCS3)c1Br
InChIInChI=1S/C13H14BrN3S/c14-12-10(7-15)16-17-13(12)9-3-4-11-8(6-9)2-1-5-18-11/h3-4,6H,1-2,5,7,15H2,(H,16,17)
InChIKeyFELJAFXMGXHUDR-UHFFFAOYSA-N
XLogP3.34
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole
CID 116869078
[3-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1H-pyrazol-5-yl]methanamine
CID 83850139
2-bromo-4-(3,4-dihydro-2H-thiochromen-6-yl)-6-methylpyrimidine
CID 116897312
4-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
CID 116832451
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
[4-bromo-3-(5-bromothiophen-2-yl)-1H-pyrazol-5-yl]methanamine
CID 84611015
6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
CID 116857789
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine
CID 117334794
2-[4-[3-(3,4-dihydro-2H-thiochromen-6-yl)phenyl]-2-propan-2-yl-1H-imidazol-5-yl]-6-methylpyridine
CID 69350797
[5-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]methanamine
CID 82477540
5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-imidazole-2-carbonitrile
CID 116879933

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine?
The IUPAC name of [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine (CID 84606128) is [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine.
What is the SMILES notation for [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine?
The canonical SMILES for [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine is NCc1[nH]nc(-c2ccc3c(c2)CCCS3)c1Br.
What is the InChIKey of [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine?
The InChIKey is FELJAFXMGXHUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c14-12-10(7-15)16-17-13(12)9-3-4-11-8(6-9)2-1-5-18-11/h3-4,6H,1-2,5,7,15H2,(H,16,17).
What are the key properties of [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine?
[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine has a molecular weight of 324.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine is sourced from PubChem (CID 84606128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).