[3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine

C14H18BrN3S — CID 66354757

IUPAC[3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine
SMILESCCn1nc(C)c(Br)c1CSc1cccc(CN)c1
InChIInChI=1S/C14H18BrN3S/c1-3-18-13(14(15)10(2)17-18)9-19-12-6-4-5-11(7-12)8-16/h4-7H,3,8-9,16H2,1-2H3
InChIKeyXQCDGGYUDMQXPS-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.72
Rot. Bonds5

About [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine

[3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine (PubChem CID 66354757) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine
PubChem CID66354757
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name[3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine
SMILESCCn1nc(C)c(Br)c1CSc1cccc(CN)c1
InChIInChI=1S/C14H18BrN3S/c1-3-18-13(14(15)10(2)17-18)9-19-12-6-4-5-11(7-12)8-16/h4-7H,3,8-9,16H2,1-2H3
InChIKeyXQCDGGYUDMQXPS-UHFFFAOYSA-N
XLogP3.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-propylsulfanylphenyl)methanamine
CID 66356001
[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66354106
[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
CID 66354939
[3,5-dibromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]methanamine
CID 107741444
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-amine
CID 79440988
[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66353892
2-[3-(aminomethyl)phenyl]sulfanyl-N,N-diethylethanamine
CID 66354101
1-(3-aminophenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 106695693
2-benzyl-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)butan-2-amine
CID 79025813
2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107598752
[3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine
CID 66353686
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-1,3-oxazole
CID 106924322

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine (CID 66354757) is [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine is CCn1nc(C)c(Br)c1CSc1cccc(CN)c1.
What is the InChIKey of [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine?
The InChIKey is XQCDGGYUDMQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-3-18-13(14(15)10(2)17-18)9-19-12-6-4-5-11(7-12)8-16/h4-7H,3,8-9,16H2,1-2H3.
What are the key properties of [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine?
[3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine has a molecular weight of 340.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 66354757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).