N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine

C16H21N3S — CID 107330811

IUPACN-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine
SMILESCNC(c1ccnn1-c1ccccc1)C1CCCCS1
InChIInChI=1S/C16H21N3S/c1-17-16(15-9-5-6-12-20-15)14-10-11-18-19(14)13-7-3-2-4-8-13/h2-4,7-8,10-11,15-17H,5-6,9,12H2,1H3
InChIKeyAVVKHOBTEQEEOL-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.42
Rot. Bonds4

About N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine

N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine (PubChem CID 107330811) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine
PubChem CID107330811
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine
SMILESCNC(c1ccnn1-c1ccccc1)C1CCCCS1
InChIInChI=1S/C16H21N3S/c1-17-16(15-9-5-6-12-20-15)14-10-11-18-19(14)13-7-3-2-4-8-13/h2-4,7-8,10-11,15-17H,5-6,9,12H2,1H3
InChIKeyAVVKHOBTEQEEOL-UHFFFAOYSA-N
XLogP3.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The IUPAC name of N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine (CID 107330811) is N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine is CNC(c1ccnn1-c1ccccc1)C1CCCCS1.
What is the InChIKey of N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The InChIKey is AVVKHOBTEQEEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-17-16(15-9-5-6-12-20-15)14-10-11-18-19(14)13-7-3-2-4-8-13/h2-4,7-8,10-11,15-17H,5-6,9,12H2,1H3.
What are the key properties of N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine has a molecular weight of 287.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine is sourced from PubChem (CID 107330811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).