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

C14H21N3S — CID 142266596

IUPAC2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline
SMILES[H]/N=C/c1c(N)ccc(SC2CCN(C)CC2)c1C
InChIInChI=1S/C14H21N3S/c1-10-12(9-15)13(16)3-4-14(10)18-11-5-7-17(2)8-6-11/h3-4,9,11,15H,5-8,16H2,1-2H3/b15-9+
InChIKeyCZWVWNJGDPAVFK-OQLLNIDSSA-N
MW263.41 g/mol
LogP2.76
Rot. Bonds3

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

2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline (PubChem CID 142266596) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline.

Molecular Properties

Compound Name2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline
PubChem CID142266596
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline
SMILES[H]/N=C/c1c(N)ccc(SC2CCN(C)CC2)c1C
InChIInChI=1S/C14H21N3S/c1-10-12(9-15)13(16)3-4-14(10)18-11-5-7-17(2)8-6-11/h3-4,9,11,15H,5-8,16H2,1-2H3/b15-9+
InChIKeyCZWVWNJGDPAVFK-OQLLNIDSSA-N
XLogP2.76
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 ≤ 52.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The IUPAC name of 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline (CID 142266596) is 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline.
What is the SMILES notation for 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The canonical SMILES for 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline is [H]/N=C/c1c(N)ccc(SC2CCN(C)CC2)c1C.
What is the InChIKey of 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The InChIKey is CZWVWNJGDPAVFK-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10-12(9-15)13(16)3-4-14(10)18-11-5-7-17(2)8-6-11/h3-4,9,11,15H,5-8,16H2,1-2H3/b15-9+.
What are the key properties of 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline?
2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline has a molecular weight of 263.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline is sourced from PubChem (CID 142266596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).