N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine

C13H23N3S — CID 114197696

IUPACN-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine
SMILESCNC(c1ccnn1C(C)C)C1CCCCS1
InChIInChI=1S/C13H23N3S/c1-10(2)16-11(7-8-15-16)13(14-3)12-6-4-5-9-17-12/h7-8,10,12-14H,4-6,9H2,1-3H3
InChIKeyNRYXHOYXCCNIEL-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.01
Rot. Bonds4

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

N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine (PubChem CID 114197696) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine
PubChem CID114197696
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine
SMILESCNC(c1ccnn1C(C)C)C1CCCCS1
InChIInChI=1S/C13H23N3S/c1-10(2)16-11(7-8-15-16)13(14-3)12-6-4-5-9-17-12/h7-8,10,12-14H,4-6,9H2,1-3H3
InChIKeyNRYXHOYXCCNIEL-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.01
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-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The IUPAC name of N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine (CID 114197696) is N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine is CNC(c1ccnn1C(C)C)C1CCCCS1.
What is the InChIKey of N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
The InChIKey is NRYXHOYXCCNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10(2)16-11(7-8-15-16)13(14-3)12-6-4-5-9-17-12/h7-8,10,12-14H,4-6,9H2,1-3H3.
What are the key properties of N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine?
N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine has a molecular weight of 253.41 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 N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine is sourced from PubChem (CID 114197696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).