[4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol

C21H27N3S2 — CID 58131371

IUPAC[4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol
SMILESCN(C)c1ccc(/N=C/c2ccc(C3CCN(C(S)S)CC3)cc2)cc1
InChIInChI=1S/C21H27N3S2/c1-23(2)20-9-7-19(8-10-20)22-15-16-3-5-17(6-4-16)18-11-13-24(14-12-18)21(25)26/h3-10,15,18,21,25-26H,11-14H2,1-2H3/b22-15+
InChIKeyATXQVYZGLCYCQS-PXLXIMEGSA-N
MW385.60 g/mol
LogP4.83
Rot. Bonds5

About [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol

[4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol (PubChem CID 58131371) has the molecular formula C21H27N3S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol.

Molecular Properties

Compound Name[4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol
PubChem CID58131371
Molecular FormulaC21H27N3S2
Molecular Weight385.60 g/mol
Exact Mass385.16
IUPAC Name[4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol
SMILESCN(C)c1ccc(/N=C/c2ccc(C3CCN(C(S)S)CC3)cc2)cc1
InChIInChI=1S/C21H27N3S2/c1-23(2)20-9-7-19(8-10-20)22-15-16-3-5-17(6-4-16)18-11-13-24(14-12-18)21(25)26/h3-10,15,18,21,25-26H,11-14H2,1-2H3/b22-15+
InChIKeyATXQVYZGLCYCQS-PXLXIMEGSA-N
XLogP4.83
TPSA18.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol?
The IUPAC name of [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol (CID 58131371) is [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol.
What is the SMILES notation for [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol?
The canonical SMILES for [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol is CN(C)c1ccc(/N=C/c2ccc(C3CCN(C(S)S)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol?
The InChIKey is ATXQVYZGLCYCQS-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27N3S2/c1-23(2)20-9-7-19(8-10-20)22-15-16-3-5-17(6-4-16)18-11-13-24(14-12-18)21(25)26/h3-10,15,18,21,25-26H,11-14H2,1-2H3/b22-15+.
What are the key properties of [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol?
[4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol has a molecular weight of 385.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(dimethylamino)phenyl]iminomethyl]phenyl]piperidin-1-yl]methanedithiol is sourced from PubChem (CID 58131371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).