2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine

C12H19N3S — CID 103068452

IUPAC2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CSc1nccc(C)n1
InChIInChI=1S/C12H19N3S/c1-4-6-13-8-10(2)9-16-12-14-7-5-11(3)15-12/h5,7,13H,2,4,6,8-9H2,1,3H3
InChIKeyQLAXDLSYKMVONW-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.43
Rot. Bonds7

About 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine

2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine (PubChem CID 103068452) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine
PubChem CID103068452
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CSc1nccc(C)n1
InChIInChI=1S/C12H19N3S/c1-4-6-13-8-10(2)9-16-12-14-7-5-11(3)15-12/h5,7,13H,2,4,6,8-9H2,1,3H3
InChIKeyQLAXDLSYKMVONW-UHFFFAOYSA-N
XLogP2.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine (CID 103068452) is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine is C=C(CNCCC)CSc1nccc(C)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine?
The InChIKey is QLAXDLSYKMVONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-4-6-13-8-10(2)9-16-12-14-7-5-11(3)15-12/h5,7,13H,2,4,6,8-9H2,1,3H3.
What are the key properties of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine?
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine has a molecular weight of 237.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-N-propylprop-2-en-1-amine is sourced from PubChem (CID 103068452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).