N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine

C14H24BrN3S — CID 80600911

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCc1nn(CC)c(CNCC2CCCCS2)c1Br
InChIInChI=1S/C14H24BrN3S/c1-3-12-14(15)13(18(4-2)17-12)10-16-9-11-7-5-6-8-19-11/h11,16H,3-10H2,1-2H3
InChIKeyYRIAREPQXMVHOD-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.60
Rot. Bonds6

About N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600911) has the molecular formula C14H24BrN3S and a molecular weight of 346.34 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600911
Molecular FormulaC14H24BrN3S
Molecular Weight346.34 g/mol
Exact Mass345.09
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCCc1nn(CC)c(CNCC2CCCCS2)c1Br
InChIInChI=1S/C14H24BrN3S/c1-3-12-14(15)13(18(4-2)17-12)10-16-9-11-7-5-6-8-19-11/h11,16H,3-10H2,1-2H3
InChIKeyYRIAREPQXMVHOD-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80585526
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584498
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107412567
N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601201
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601177
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186937
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-N-cyclopropylpropanamide
CID 79394945
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105002348
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80599879
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 104691386
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine (CID 80600911) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine is CCc1nn(CC)c(CNCC2CCCCS2)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is YRIAREPQXMVHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S/c1-3-12-14(15)13(18(4-2)17-12)10-16-9-11-7-5-6-8-19-11/h11,16H,3-10H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 346.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).