N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine

C12H20BrN3S — CID 114658946

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1CCCCS1
InChIInChI=1S/C12H20BrN3S/c1-3-14-11(10-6-4-5-7-17-10)12-9(13)8-15-16(12)2/h8,10-11,14H,3-7H2,1-2H3
InChIKeyNXIUDEFZJMQURN-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.12
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine

N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine (PubChem CID 114658946) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
PubChem CID114658946
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1CCCCS1
InChIInChI=1S/C12H20BrN3S/c1-3-14-11(10-6-4-5-7-17-10)12-9(13)8-15-16(12)2/h8,10-11,14H,3-7H2,1-2H3
InChIKeyNXIUDEFZJMQURN-UHFFFAOYSA-N
XLogP3.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114658889
N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346236
N-[(4-bromo-1-methylpyrazol-5-yl)-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105189747
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
CID 114645036
N-[(4-bromo-1-methylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 114660219
N-[(3-methyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114688768
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 114659560
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,5-trimethyloxolan-3-yl)methyl]ethanamine
CID 105054339
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255309
N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine
CID 113447287
N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine
CID 107330812

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine (CID 114658946) is N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1C)C1CCCCS1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine?
The InChIKey is NXIUDEFZJMQURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-3-14-11(10-6-4-5-7-17-10)12-9(13)8-15-16(12)2/h8,10-11,14H,3-7H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine has a molecular weight of 318.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 114658946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).