2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine

C16H22BrN3S — CID 66161400

IUPAC2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
SMILESCCCn1cc(C(CSc2cccc(Br)c2)NCC)cn1
InChIInChI=1S/C16H22BrN3S/c1-3-8-20-11-13(10-19-20)16(18-4-2)12-21-15-7-5-6-14(17)9-15/h5-7,9-11,16,18H,3-4,8,12H2,1-2H3
InChIKeyGXNFWYRENBGSMT-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.50
Rot. Bonds8

About 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine

2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine (PubChem CID 66161400) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
PubChem CID66161400
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
SMILESCCCn1cc(C(CSc2cccc(Br)c2)NCC)cn1
InChIInChI=1S/C16H22BrN3S/c1-3-8-20-11-13(10-19-20)16(18-4-2)12-21-15-7-5-6-14(17)9-15/h5-7,9-11,16,18H,3-4,8,12H2,1-2H3
InChIKeyGXNFWYRENBGSMT-UHFFFAOYSA-N
XLogP4.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(2-fluorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 66053102
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(4-fluorophenyl)ethanamine
CID 66158848
N-ethyl-3-(3-methylphenyl)-1-(1-propylpyrazol-4-yl)propan-1-amine
CID 105104098
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 66161206
N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 66160810
N-[(5-bromo-2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 114894914
1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103010950
N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 66161600
N-[2-tert-butylsulfanyl-1-(1-propylpyrazol-4-yl)ethyl]propan-1-amine
CID 65132582
N-ethyl-2-(3-methylphenyl)sulfanyl-1-pyrimidin-5-ylethanamine
CID 66086234
2-phenylsulfanyl-1-(1-propylpyrazol-4-yl)ethanol
CID 65142294

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine (CID 66161400) is 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine is CCCn1cc(C(CSc2cccc(Br)c2)NCC)cn1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine?
The InChIKey is GXNFWYRENBGSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-3-8-20-11-13(10-19-20)16(18-4-2)12-21-15-7-5-6-14(17)9-15/h5-7,9-11,16,18H,3-4,8,12H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine?
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine has a molecular weight of 368.34 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 66161400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).