2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline

C14H21N3S — CID 167168466

IUPAC2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline
SMILES[H]/N=C/c1cc(C)cc(SN2CCCC(C)C2)c1N
InChIInChI=1S/C14H21N3S/c1-10-4-3-5-17(9-10)18-13-7-11(2)6-12(8-15)14(13)16/h6-8,10,15H,3-5,9,16H2,1-2H3/b15-8+
InChIKeyJLFAAKZXTLKHOO-OVCLIPMQSA-N
MW263.41 g/mol
LogP3.31
Rot. Bonds3

About 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline

2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline (PubChem CID 167168466) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline.

Molecular Properties

Compound Name2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline
PubChem CID167168466
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline
SMILES[H]/N=C/c1cc(C)cc(SN2CCCC(C)C2)c1N
InChIInChI=1S/C14H21N3S/c1-10-4-3-5-17(9-10)18-13-7-11(2)6-12(8-15)14(13)16/h6-8,10,15H,3-5,9,16H2,1-2H3/b15-8+
InChIKeyJLFAAKZXTLKHOO-OVCLIPMQSA-N
XLogP3.31
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.31
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-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline?
The IUPAC name of 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline (CID 167168466) is 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline.
What is the SMILES notation for 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline?
The canonical SMILES for 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline is [H]/N=C/c1cc(C)cc(SN2CCCC(C)C2)c1N.
What is the InChIKey of 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline?
The InChIKey is JLFAAKZXTLKHOO-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10-4-3-5-17(9-10)18-13-7-11(2)6-12(8-15)14(13)16/h6-8,10,15H,3-5,9,16H2,1-2H3/b15-8+.
What are the key properties of 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline?
2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline has a molecular weight of 263.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-methyl-6-(3-methylpiperidin-1-yl)sulfanylaniline is sourced from PubChem (CID 167168466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).