2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine

C11H19N3S — CID 79956862

IUPAC2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
SMILESCc1[nH]ncc1CNC1CCCSC1C
InChIInChI=1S/C11H19N3S/c1-8-10(7-13-14-8)6-12-11-4-3-5-15-9(11)2/h7,9,11-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyRUFLIWYQRDVLFY-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.09
Rot. Bonds3

About 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine

2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine (PubChem CID 79956862) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
PubChem CID79956862
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
SMILESCc1[nH]ncc1CNC1CCCSC1C
InChIInChI=1S/C11H19N3S/c1-8-10(7-13-14-8)6-12-11-4-3-5-15-9(11)2/h7,9,11-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyRUFLIWYQRDVLFY-UHFFFAOYSA-N
XLogP2.09
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine (CID 79956862) is 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine is Cc1[nH]ncc1CNC1CCCSC1C.
What is the InChIKey of 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The InChIKey is RUFLIWYQRDVLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-8-10(7-13-14-8)6-12-11-4-3-5-15-9(11)2/h7,9,11-12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine has a molecular weight of 225.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine is sourced from PubChem (CID 79956862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).