2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline

C12H18N4S — CID 145076040

IUPAC2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(SC)CC1
InChIInChI=1S/C12H18N4S/c1-17-16-7-5-15(6-8-16)12-4-2-3-11(14)10(12)9-13/h2-4,9,13H,5-8,14H2,1H3/b13-9+
InChIKeyLLIOQFIXWZJGCV-UKTHLTGXSA-N
MW250.37 g/mol
LogP1.67
Rot. Bonds3

About 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline

2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline (PubChem CID 145076040) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline
PubChem CID145076040
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(SC)CC1
InChIInChI=1S/C12H18N4S/c1-17-16-7-5-15(6-8-16)12-4-2-3-11(14)10(12)9-13/h2-4,9,13H,5-8,14H2,1H3/b13-9+
InChIKeyLLIOQFIXWZJGCV-UKTHLTGXSA-N
XLogP1.67
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(4-methylsulfanylpiperazin-1-yl)aniline?
The IUPAC name of 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline (CID 145076040) is 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline?
The canonical SMILES for 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline is [H]/N=C/c1c(N)cccc1N1CCN(SC)CC1.
What is the InChIKey of 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline?
The InChIKey is LLIOQFIXWZJGCV-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H18N4S/c1-17-16-7-5-15(6-8-16)12-4-2-3-11(14)10(12)9-13/h2-4,9,13H,5-8,14H2,1H3/b13-9+.
What are the key properties of 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline?
2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline has a molecular weight of 250.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline is sourced from PubChem (CID 145076040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).