N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine

C13H23N3S — CID 107267185

IUPACN-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCSC1(CNCc2c(C)nn(C)c2C)CCC1
InChIInChI=1S/C13H23N3S/c1-10-12(11(2)16(3)15-10)8-14-9-13(17-4)6-5-7-13/h14H,5-9H2,1-4H3
InChIKeyOEEMSHHOBDDYNR-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.41
Rot. Bonds5

About N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine

N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine (PubChem CID 107267185) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
PubChem CID107267185
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCSC1(CNCc2c(C)nn(C)c2C)CCC1
InChIInChI=1S/C13H23N3S/c1-10-12(11(2)16(3)15-10)8-14-9-13(17-4)6-5-7-13/h14H,5-9H2,1-4H3
InChIKeyOEEMSHHOBDDYNR-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267627
N-[(1-ethylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 103741167
[1-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]cyclopentyl]methanol
CID 115358694
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]oxan-4-ol
CID 78928754
2-pyrrolidin-1-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 28654112
3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
CID 112727542
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
CID 79006322
2,2-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 78958688
N'-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 113410291
1-cyano-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclobutane-1-carboxamide
CID 79036526
1-piperidin-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 106634107
1-(oxolan-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 43180702

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The IUPAC name of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine (CID 107267185) is N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine is CSC1(CNCc2c(C)nn(C)c2C)CCC1.
What is the InChIKey of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The InChIKey is OEEMSHHOBDDYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10-12(11(2)16(3)15-10)8-14-9-13(17-4)6-5-7-13/h14H,5-9H2,1-4H3.
What are the key properties of N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine has a molecular weight of 253.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclobutyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 107267185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).