[4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol

C18H21N3S2 — CID 58131608

IUPAC[4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol
SMILESSC(S)N1CCN(c2ccc(/N=C/c3ccccc3)cc2)CC1
InChIInChI=1S/C18H21N3S2/c22-18(23)21-12-10-20(11-13-21)17-8-6-16(7-9-17)19-14-15-4-2-1-3-5-15/h1-9,14,18,22-23H,10-13H2/b19-14+
InChIKeyQVDHADKPKSGLOH-XMHGGMMESA-N
MW343.52 g/mol
LogP3.70
Rot. Bonds4

About [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol

[4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol (PubChem CID 58131608) has the molecular formula C18H21N3S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol.

Molecular Properties

Compound Name[4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol
PubChem CID58131608
Molecular FormulaC18H21N3S2
Molecular Weight343.52 g/mol
Exact Mass343.12
IUPAC Name[4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol
SMILESSC(S)N1CCN(c2ccc(/N=C/c3ccccc3)cc2)CC1
InChIInChI=1S/C18H21N3S2/c22-18(23)21-12-10-20(11-13-21)17-8-6-16(7-9-17)19-14-15-4-2-1-3-5-15/h1-9,14,18,22-23H,10-13H2/b19-14+
InChIKeyQVDHADKPKSGLOH-XMHGGMMESA-N
XLogP3.70
TPSA18.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol
CID 58131343
2-[[4-(4-phenylpiperazin-1-yl)phenyl]iminomethyl]phenol
CID 3056190
N,1-diphenylmethanimine
CID 10858
N-(4-morpholin-4-ylphenyl)-1-(1-phenylpyrrol-3-yl)methanimine
CID 50854805
1-phenyl-N-[4-(4-phenylphenyl)phenyl]methanimine
CID 101426517
4-[(4-morpholin-4-ylphenyl)iminomethyl]phenol
CID 914052
1-(3-bromophenyl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 4665354
1-(4-bromophenyl)-N-[4-(1,3-dihydroisoindol-2-yl)phenyl]methanimine
CID 94831928
N-[4-[4-(benzylideneamino)phenyl]sulfanylphenyl]-1-phenylmethanimine
CID 633778
N-(4-piperidin-1-ylphenyl)-1-thiophen-2-ylmethanimine
CID 961227
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylmethanimine
CID 968608
[4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol
CID 58131371

Frequently Asked Questions

What is the IUPAC name of [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol?
The IUPAC name of [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol (CID 58131608) is [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol.
What is the SMILES notation for [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol?
The canonical SMILES for [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol is SC(S)N1CCN(c2ccc(/N=C/c3ccccc3)cc2)CC1.
What is the InChIKey of [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol?
The InChIKey is QVDHADKPKSGLOH-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N3S2/c22-18(23)21-12-10-20(11-13-21)17-8-6-16(7-9-17)19-14-15-4-2-1-3-5-15/h1-9,14,18,22-23H,10-13H2/b19-14+.
What are the key properties of [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol?
[4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol has a molecular weight of 343.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol is sourced from PubChem (CID 58131608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).