1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C14H25N3S — CID 80528628

IUPAC1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2cnn(C(C)(C)C)c2)CCCS1
InChIInChI=1S/C14H25N3S/c1-13(2,3)17-10-12(9-16-17)8-15-11-14(4)6-5-7-18-14/h9-10,15H,5-8,11H2,1-4H3
InChIKeyWTNZVTQLUKZKNQ-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.01
Rot. Bonds4

About 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80528628) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80528628
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2cnn(C(C)(C)C)c2)CCCS1
InChIInChI=1S/C14H25N3S/c1-13(2,3)17-10-12(9-16-17)8-15-11-14(4)6-5-7-18-14/h9-10,15H,5-8,11H2,1-4H3
InChIKeyWTNZVTQLUKZKNQ-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80528628) is 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCc2cnn(C(C)(C)C)c2)CCCS1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is WTNZVTQLUKZKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-13(2,3)17-10-12(9-16-17)8-15-11-14(4)6-5-7-18-14/h9-10,15H,5-8,11H2,1-4H3.
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 267.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80528628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).