1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine

C14H27N3S — CID 65141127

IUPAC1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)CC)Cc1cnn(C)c1
InChIInChI=1S/C14H27N3S/c1-5-7-15-14(11-18-12(3)6-2)8-13-9-16-17(4)10-13/h9-10,12,14-15H,5-8,11H2,1-4H3
InChIKeyLQISUGGVWSSHDK-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.86
Rot. Bonds9

About 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine

1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine (PubChem CID 65141127) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
PubChem CID65141127
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
SMILESCCCNC(CSC(C)CC)Cc1cnn(C)c1
InChIInChI=1S/C14H27N3S/c1-5-7-15-14(11-18-12(3)6-2)8-13-9-16-17(4)10-13/h9-10,12,14-15H,5-8,11H2,1-4H3
InChIKeyLQISUGGVWSSHDK-UHFFFAOYSA-N
XLogP2.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-ylsulfanyl-3-phenyl-N-propylpropan-2-amine
CID 65136095
4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 62126818
1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 62128223
5,5-dimethyl-1-(1-methylpyrazol-4-yl)-N-propylhexan-2-amine
CID 114211898
3-methyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 62127298
1-butan-2-ylsulfanyl-3-(4-propan-2-ylphenyl)-N-propylpropan-2-amine
CID 65141748
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 66161206
1-butan-2-ylsulfanyl-N-propyl-3-(1,3-thiazol-5-yl)propan-2-amine
CID 112643130
1-(1-methoxycyclobutyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 103559122
1-(1-methylpyrazol-4-yl)-N-propylundecan-3-amine
CID 103029553
4-(1-methylpyrazol-4-yl)-N-propyl-1-pyridin-4-ylbutan-2-amine
CID 103009812
3-ethoxy-1-(1-methylpyrazol-4-yl)-N-propylpentan-2-amine
CID 116717153

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine (CID 65141127) is 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine is CCCNC(CSC(C)CC)Cc1cnn(C)c1.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
The InChIKey is LQISUGGVWSSHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-5-7-15-14(11-18-12(3)6-2)8-13-9-16-17(4)10-13/h9-10,12,14-15H,5-8,11H2,1-4H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine?
1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine has a molecular weight of 269.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 65141127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).