N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

C15H21N3S — CID 66349645

IUPACN-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2cnn(C)c2)c1
InChIInChI=1S/C15H21N3S/c1-12(2)16-8-13-5-4-6-15(7-13)19-11-14-9-17-18(3)10-14/h4-7,9-10,12,16H,8,11H2,1-3H3
InChIKeyFCWWLTZCSJPTHF-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.21
Rot. Bonds6

About N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 66349645) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID66349645
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2cnn(C)c2)c1
InChIInChI=1S/C15H21N3S/c1-12(2)16-8-13-5-4-6-15(7-13)19-11-14-9-17-18(3)10-14/h4-7,9-10,12,16H,8,11H2,1-3H3
InChIKeyFCWWLTZCSJPTHF-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66347148
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999603
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
CID 82888283
N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347106
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 66349047
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine
CID 103015634

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 66349645) is N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCc2cnn(C)c2)c1.
What is the InChIKey of N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is FCWWLTZCSJPTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12(2)16-8-13-5-4-6-15(7-13)19-11-14-9-17-18(3)10-14/h4-7,9-10,12,16H,8,11H2,1-3H3.
What are the key properties of N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 275.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66349645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).