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

C16H22BrN3S — CID 66161206

IUPAC1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CSc1cccc(Br)c1)Cc1cnn(C)c1
InChIInChI=1S/C16H22BrN3S/c1-3-7-18-15(8-13-10-19-20(2)11-13)12-21-16-6-4-5-14(17)9-16/h4-6,9-11,15,18H,3,7-8,12H2,1-2H3
InChIKeyDZSHABFVWBZONS-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.89
Rot. Bonds8

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

1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine (PubChem CID 66161206) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
PubChem CID66161206
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CSc1cccc(Br)c1)Cc1cnn(C)c1
InChIInChI=1S/C16H22BrN3S/c1-3-7-18-15(8-13-10-19-20(2)11-13)12-21-16-6-4-5-14(17)9-16/h4-6,9-11,15,18H,3,7-8,12H2,1-2H3
InChIKeyDZSHABFVWBZONS-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

1-(1-ethylpyrazol-4-yl)-3-phenylsulfanyl-N-propylpropan-2-amine
CID 65143155
1-(3-bromophenyl)sulfanyl-3-(4-bromothiophen-2-yl)-N-propylpropan-2-amine
CID 66161598
1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 65141127
1-(3-bromophenyl)-3-(3-bromophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66161199
N-ethyl-1-(4-methylphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 66065206
1-(3-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79184974
1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 62128223
1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66159440
1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103009375
1-(3-methylphenyl)sulfanyl-3-phenyl-N-propylpropan-2-amine
CID 66087790
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 66161400
4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 62126818

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine (CID 66161206) is 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine is CCCNC(CSc1cccc(Br)c1)Cc1cnn(C)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
The InChIKey is DZSHABFVWBZONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-3-7-18-15(8-13-10-19-20(2)11-13)12-21-16-6-4-5-14(17)9-16/h4-6,9-11,15,18H,3,7-8,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-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-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 66161206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).