N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine

C12H17N3OS — CID 103855059

IUPACN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCSCc1ccc(CNC(C)c2cn[nH]c2)o1
InChIInChI=1S/C12H17N3OS/c1-9(10-5-14-15-6-10)13-7-11-3-4-12(16-11)8-17-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyNCEZOLNIQDZFSL-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.72
Rot. Bonds6

About N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine

N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine (PubChem CID 103855059) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
PubChem CID103855059
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCSCc1ccc(CNC(C)c2cn[nH]c2)o1
InChIInChI=1S/C12H17N3OS/c1-9(10-5-14-15-6-10)13-7-11-3-4-12(16-11)8-17-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyNCEZOLNIQDZFSL-UHFFFAOYSA-N
XLogP2.72
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-methoxyphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 81370186
(1S)-1-(3-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 81364045
1-(3-bromophenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43779085
1-(2-methoxy-5-methylphenyl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43781433
(1R)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-1-(4-fluorophenyl)ethanamine
CID 81350621
2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 114158445
6-[(1R)-1-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 51963768
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026
N-(2-methylpropoxy)-1-[5-(methylsulfanylmethyl)furan-2-yl]methanamine
CID 82710130
[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]methanol
CID 79032632
1-N,1-N,3-trimethyl-2-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]butane-1,2-diamine
CID 54953777
N-(oxan-4-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 103854849

Frequently Asked Questions

What is the IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine (CID 103855059) is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine is CSCc1ccc(CNC(C)c2cn[nH]c2)o1.
What is the InChIKey of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is NCEZOLNIQDZFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9(10-5-14-15-6-10)13-7-11-3-4-12(16-11)8-17-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine?
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 251.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 103855059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).