2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline

C11H15N3S — CID 167168304

IUPAC2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1cc(C)cc(SN2CCC2)c1N
InChIInChI=1S/C11H15N3S/c1-8-5-9(7-12)11(13)10(6-8)15-14-3-2-4-14/h5-7,12H,2-4,13H2,1H3/b12-7+
InChIKeyPKXINYLPHNKRSB-KPKJPENVSA-N
MW221.33 g/mol
LogP2.29
Rot. Bonds3

About 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline

2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline (PubChem CID 167168304) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline.

Molecular Properties

Compound Name2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline
PubChem CID167168304
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline
SMILES[H]/N=C/c1cc(C)cc(SN2CCC2)c1N
InChIInChI=1S/C11H15N3S/c1-8-5-9(7-12)11(13)10(6-8)15-14-3-2-4-14/h5-7,12H,2-4,13H2,1H3/b12-7+
InChIKeyPKXINYLPHNKRSB-KPKJPENVSA-N
XLogP2.29
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline?
The IUPAC name of 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline (CID 167168304) is 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline.
What is the SMILES notation for 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline?
The canonical SMILES for 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline is [H]/N=C/c1cc(C)cc(SN2CCC2)c1N.
What is the InChIKey of 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline?
The InChIKey is PKXINYLPHNKRSB-KPKJPENVSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8-5-9(7-12)11(13)10(6-8)15-14-3-2-4-14/h5-7,12H,2-4,13H2,1H3/b12-7+.
What are the key properties of 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline?
2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline has a molecular weight of 221.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylsulfanyl)-6-methanimidoyl-4-methylaniline is sourced from PubChem (CID 167168304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).