N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine

C12H21N3OS — CID 50967467

IUPACN-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine
SMILESCOCC(NC1CCSCC1)c1ccnn1C
InChIInChI=1S/C12H21N3OS/c1-15-12(3-6-13-15)11(9-16-2)14-10-4-7-17-8-5-10/h3,6,10-11,14H,4-5,7-9H2,1-2H3
InChIKeyGCIQWNLSTGFVOA-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.59
Rot. Bonds5

About N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine

N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine (PubChem CID 50967467) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine
PubChem CID50967467
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine
SMILESCOCC(NC1CCSCC1)c1ccnn1C
InChIInChI=1S/C12H21N3OS/c1-15-12(3-6-13-15)11(9-16-2)14-10-4-7-17-8-5-10/h3,6,10-11,14H,4-5,7-9H2,1-2H3
InChIKeyGCIQWNLSTGFVOA-UHFFFAOYSA-N
XLogP1.59
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine?
The IUPAC name of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine (CID 50967467) is N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine.
What is the SMILES notation for N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine?
The canonical SMILES for N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine is COCC(NC1CCSCC1)c1ccnn1C.
What is the InChIKey of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine?
The InChIKey is GCIQWNLSTGFVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-15-12(3-6-13-15)11(9-16-2)14-10-4-7-17-8-5-10/h3,6,10-11,14H,4-5,7-9H2,1-2H3.
What are the key properties of N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine?
N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine has a molecular weight of 255.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]thian-4-amine is sourced from PubChem (CID 50967467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).