ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline

C21H33N3S — CID 91542400

IUPACethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline
SMILESCC.CC.CN1CCN(c2ccc(Sc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C17H21N3S.2C2H6/c1-19-9-11-20(12-10-19)14-7-8-17(16(18)13-14)21-15-5-3-2-4-6-15;2*1-2/h2-8,13H,9-12,18H2,1H3;2*1-2H3
InChIKeyBNTBCAMYZBFXIA-UHFFFAOYSA-N
MW359.58 g/mol
LogP5.22
Rot. Bonds3

About ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline

ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline (PubChem CID 91542400) has the molecular formula C21H33N3S and a molecular weight of 359.58 g/mol. Its IUPAC name is ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline.

Molecular Properties

Compound Nameethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline
PubChem CID91542400
Molecular FormulaC21H33N3S
Molecular Weight359.58 g/mol
Exact Mass359.24
IUPAC Nameethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline
SMILESCC.CC.CN1CCN(c2ccc(Sc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C17H21N3S.2C2H6/c1-19-9-11-20(12-10-19)14-7-8-17(16(18)13-14)21-15-5-3-2-4-6-15;2*1-2/h2-8,13H,9-12,18H2,1H3;2*1-2H3
InChIKeyBNTBCAMYZBFXIA-UHFFFAOYSA-N
XLogP5.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline?
The IUPAC name of ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline (CID 91542400) is ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline.
What is the SMILES notation for ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline?
The canonical SMILES for ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline is CC.CC.CN1CCN(c2ccc(Sc3ccccc3)c(N)c2)CC1.
What is the InChIKey of ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline?
The InChIKey is BNTBCAMYZBFXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S.2C2H6/c1-19-9-11-20(12-10-19)14-7-8-17(16(18)13-14)21-15-5-3-2-4-6-15;2*1-2/h2-8,13H,9-12,18H2,1H3;2*1-2H3.
What are the key properties of ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline?
ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline has a molecular weight of 359.58 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline is sourced from PubChem (CID 91542400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).