1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine

C16H22BrN3S — CID 103010950

IUPAC1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine
SMILESCCNC(CCc1ccnn1C)CSc1cccc(Br)c1
InChIInChI=1S/C16H22BrN3S/c1-3-18-14(7-8-15-9-10-19-20(15)2)12-21-16-6-4-5-13(17)11-16/h4-6,9-11,14,18H,3,7-8,12H2,1-2H3
InChIKeyFDBRXQVSCUIHON-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.89
Rot. Bonds8

About 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine

1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine (PubChem CID 103010950) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine
PubChem CID103010950
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine
SMILESCCNC(CCc1ccnn1C)CSc1cccc(Br)c1
InChIInChI=1S/C16H22BrN3S/c1-3-18-14(7-8-15-9-10-19-20(15)2)12-21-16-6-4-5-13(17)11-16/h4-6,9-11,14,18H,3,7-8,12H2,1-2H3
InChIKeyFDBRXQVSCUIHON-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-(2-methylpyrazol-3-yl)-1-methylsulfanylbutan-2-amine
CID 103009884
1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66158840
1-(3-bromophenyl)sulfanyl-N-ethylhept-5-yn-2-amine
CID 104806304
1-(3-bromophenyl)-3-(3-bromophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66161199
1-(2,6-dichlorophenyl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103009693
N-ethyl-1-(3-fluorophenyl)-4-(2-methylpyrazol-3-yl)butan-2-amine
CID 103009449
N-ethyl-1-(2-methylphenyl)-5-(2-methylpyrazol-3-yl)pentan-3-amine
CID 103030444
N-ethyl-5,7,7-trimethyl-1-(2-methylpyrazol-3-yl)octan-3-amine
CID 103030436
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 66161400
N-ethyl-1-(furan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103009870
1-(1,3-diethylpyrazol-5-yl)-N-ethyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030515
1-(3-bromophenyl)-N-ethyl-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66071258

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine (CID 103010950) is 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine is CCNC(CCc1ccnn1C)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine?
The InChIKey is FDBRXQVSCUIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-3-18-14(7-8-15-9-10-19-20(15)2)12-21-16-6-4-5-13(17)11-16/h4-6,9-11,14,18H,3,7-8,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine?
1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine has a molecular weight of 368.34 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-N-ethyl-4-(2-methylpyrazol-3-yl)butan-2-amine is sourced from PubChem (CID 103010950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).