N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine

C16H23N3S — CID 64627603

IUPACN-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)Sc1cnn(C)c1
InChIInChI=1S/C16H23N3S/c1-4-15(20-14-11-18-19(3)12-14)16(17-5-2)13-9-7-6-8-10-13/h6-12,15-17H,4-5H2,1-3H3
InChIKeyRWANINPWRRSKRM-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.64
Rot. Bonds7

About N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine

N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine (PubChem CID 64627603) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine
PubChem CID64627603
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)Sc1cnn(C)c1
InChIInChI=1S/C16H23N3S/c1-4-15(20-14-11-18-19(3)12-14)16(17-5-2)13-9-7-6-8-10-13/h6-12,15-17H,4-5H2,1-3H3
InChIKeyRWANINPWRRSKRM-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpyrazol-4-yl)sulfanyl-1-phenyl-N-propylbutan-1-amine
CID 64626985
2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine
CID 64632520
N-ethyl-2-(2-methylphenyl)sulfanyl-1-phenylbutan-1-amine
CID 64649271
N-ethyl-2-methoxy-1-(1-methylpyrazol-4-yl)-2-phenylethanamine
CID 116773030
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine
CID 64630232
N-ethyl-1-phenyl-2-propylsulfanylbutan-1-amine
CID 64614895
2-butylsulfanyl-N-ethyl-1-phenylbutan-1-amine
CID 64609645
2-[1-(ethylamino)-1-phenylbutan-2-yl]sulfanylethanol
CID 64615452
2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-one
CID 61385060
N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine
CID 107763889
2-[1-(ethylamino)-1-phenylbutan-2-yl]sulfanylpropan-1-ol
CID 113374028
3-[1-(ethylamino)-1-phenylbutan-2-yl]sulfanylpropan-1-ol
CID 66127944

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine?
The IUPAC name of N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine (CID 64627603) is N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine?
The canonical SMILES for N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine is CCNC(c1ccccc1)C(CC)Sc1cnn(C)c1.
What is the InChIKey of N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine?
The InChIKey is RWANINPWRRSKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-15(20-14-11-18-19(3)12-14)16(17-5-2)13-9-7-6-8-10-13/h6-12,15-17H,4-5H2,1-3H3.
What are the key properties of N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine?
N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64627603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).