N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine

C8H13N3S — CID 105440791

IUPACN-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine
SMILESCNCc1ccnn1C1CSC1
InChIInChI=1S/C8H13N3S/c1-9-4-7-2-3-10-11(7)8-5-12-6-8/h2-3,8-9H,4-6H2,1H3
InChIKeyRFBRSQJQBPGWHQ-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.89
Rot. Bonds3

About N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine

N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine (PubChem CID 105440791) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine
PubChem CID105440791
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC NameN-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine
SMILESCNCc1ccnn1C1CSC1
InChIInChI=1S/C8H13N3S/c1-9-4-7-2-3-10-11(7)8-5-12-6-8/h2-3,8-9H,4-6H2,1H3
InChIKeyRFBRSQJQBPGWHQ-UHFFFAOYSA-N
XLogP0.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.89
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-(thietan-3-yl)pyrazol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine (CID 105440791) is N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine is CNCc1ccnn1C1CSC1.
What is the InChIKey of N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine?
The InChIKey is RFBRSQJQBPGWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-9-4-7-2-3-10-11(7)8-5-12-6-8/h2-3,8-9H,4-6H2,1H3.
What are the key properties of N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine?
N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine has a molecular weight of 183.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(thietan-3-yl)pyrazol-3-yl]methanamine is sourced from PubChem (CID 105440791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).