4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline

C23H29N5S — CID 145005544

IUPAC4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline
SMILES[H]/N=C/C(=C\N)c1ccc(NCC2CCN(Sc3ccc(C)cc3)CC2)c(/C=N/[H])c1
InChIInChI=1S/C23H29N5S/c1-17-2-5-22(6-3-17)29-28-10-8-18(9-11-28)16-27-23-7-4-19(12-20(23)13-24)21(14-25)15-26/h2-7,12-15,18,24-25,27H,8-11,16,26H2,1H3/b21-15+,24-13+,25-14+
InChIKeyGZCJMOWHNUHYRM-QJWAQDAHSA-N
MW407.59 g/mol
LogP4.77
Rot. Bonds8

About 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline

4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline (PubChem CID 145005544) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline
PubChem CID145005544
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline
SMILES[H]/N=C/C(=C\N)c1ccc(NCC2CCN(Sc3ccc(C)cc3)CC2)c(/C=N/[H])c1
InChIInChI=1S/C23H29N5S/c1-17-2-5-22(6-3-17)29-28-10-8-18(9-11-28)16-27-23-7-4-19(12-20(23)13-24)21(14-25)15-26/h2-7,12-15,18,24-25,27H,8-11,16,26H2,1H3/b21-15+,24-13+,25-14+
InChIKeyGZCJMOWHNUHYRM-QJWAQDAHSA-N
XLogP4.77
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline?
The IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline (CID 145005544) is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline.
What is the SMILES notation for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline?
The canonical SMILES for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline is [H]/N=C/C(=C\N)c1ccc(NCC2CCN(Sc3ccc(C)cc3)CC2)c(/C=N/[H])c1.
What is the InChIKey of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline?
The InChIKey is GZCJMOWHNUHYRM-QJWAQDAHSA-N. The full InChI is InChI=1S/C23H29N5S/c1-17-2-5-22(6-3-17)29-28-10-8-18(9-11-28)16-27-23-7-4-19(12-20(23)13-24)21(14-25)15-26/h2-7,12-15,18,24-25,27H,8-11,16,26H2,1H3/b21-15+,24-13+,25-14+.
What are the key properties of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline?
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline has a molecular weight of 407.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline is sourced from PubChem (CID 145005544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).