N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine

C15H27N3S — CID 103030225

IUPACN-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine
SMILESCCNC(CCc1cnn(C)c1)CC1CCSCC1
InChIInChI=1S/C15H27N3S/c1-3-16-15(10-13-6-8-19-9-7-13)5-4-14-11-17-18(2)12-14/h11-13,15-16H,3-10H2,1-2H3
InChIKeyNUVLHCHSVUJSPX-UHFFFAOYSA-N
MW281.47 g/mol
LogP2.86
Rot. Bonds7

About N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine

N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine (PubChem CID 103030225) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine
PubChem CID103030225
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC NameN-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine
SMILESCCNC(CCc1cnn(C)c1)CC1CCSCC1
InChIInChI=1S/C15H27N3S/c1-3-16-15(10-13-6-8-19-9-7-13)5-4-14-11-17-18(2)12-14/h11-13,15-16H,3-10H2,1-2H3
InChIKeyNUVLHCHSVUJSPX-UHFFFAOYSA-N
XLogP2.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103011602
2-N-ethyl-1-N,1-N-dimethyl-4-(1-methylpyrazol-4-yl)butane-1,2-diamine
CID 103011226
N-ethyl-4-(1-methylpyrazol-4-yl)-1-(oxolan-2-yl)butan-2-amine
CID 103009231
N-ethyl-1-(1-methylpyrazol-4-yl)hex-5-en-3-amine
CID 103012216
1-(3-ethoxycyclobutyl)-4-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 103169839
1-N,1-N,3-N-triethyl-5-(1-methylpyrazol-4-yl)pentane-1,3-diamine
CID 103011204
N-ethyl-1-(4-methylphenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103010863
1-cyclopropyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103008389
1-cyclopropyl-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 63354994
4-(3-bromo-3-cyclopropylpropyl)-1-methylpyrazole
CID 63358314
N-ethyl-4-(1-methylpyrazol-4-yl)-1-phenoxybutan-2-amine
CID 103009843
N-methyl-4-(1-methylpyrazol-4-yl)-1-(oxolan-3-yl)butan-2-amine
CID 103012081

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine?
The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine (CID 103030225) is N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine.
What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine?
The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine is CCNC(CCc1cnn(C)c1)CC1CCSCC1.
What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine?
The InChIKey is NUVLHCHSVUJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-3-16-15(10-13-6-8-19-9-7-13)5-4-14-11-17-18(2)12-14/h11-13,15-16H,3-10H2,1-2H3.
What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine?
N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine has a molecular weight of 281.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1-methylpyrazol-4-yl)-1-(thian-4-yl)butan-2-amine is sourced from PubChem (CID 103030225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).