[2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride

C25H27ClN2S2 — CID 23463673

IUPAC[2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride
SMILESCl.c1ccc(/N=C(/Sc2ccccc2SCCN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2S2.ClH/c1-3-11-21(12-4-1)25(26-22-13-5-2-6-14-22)29-24-16-8-7-15-23(24)28-20-19-27-17-9-10-18-27;/h1-8,11-16H,9-10,17-20H2;1H/b26-25+;
InChIKeyDGZYVSGNNBDSHY-BTKVJIOYSA-N
MW455.09 g/mol
LogP7.17
Rot. Bonds7

About [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride

[2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride (PubChem CID 23463673) has the molecular formula C25H27ClN2S2 and a molecular weight of 455.09 g/mol. Its IUPAC name is [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride.

Molecular Properties

Compound Name[2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride
PubChem CID23463673
Molecular FormulaC25H27ClN2S2
Molecular Weight455.09 g/mol
Exact Mass454.13
IUPAC Name[2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride
SMILESCl.c1ccc(/N=C(/Sc2ccccc2SCCN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2S2.ClH/c1-3-11-21(12-4-1)25(26-22-13-5-2-6-14-22)29-24-16-8-7-15-23(24)28-20-19-27-17-9-10-18-27;/h1-8,11-16H,9-10,17-20H2;1H/b26-25+;
InChIKeyDGZYVSGNNBDSHY-BTKVJIOYSA-N
XLogP7.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.09
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride?
The IUPAC name of [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride (CID 23463673) is [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride.
What is the SMILES notation for [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride?
The canonical SMILES for [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride is Cl.c1ccc(/N=C(/Sc2ccccc2SCCN2CCCC2)c2ccccc2)cc1.
What is the InChIKey of [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride?
The InChIKey is DGZYVSGNNBDSHY-BTKVJIOYSA-N. The full InChI is InChI=1S/C25H26N2S2.ClH/c1-3-11-21(12-4-1)25(26-22-13-5-2-6-14-22)29-24-16-8-7-15-23(24)28-20-19-27-17-9-10-18-27;/h1-8,11-16H,9-10,17-20H2;1H/b26-25+;.
What are the key properties of [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride?
[2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride has a molecular weight of 455.09 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl] N-phenylbenzenecarboximidothioate;hydrochloride is sourced from PubChem (CID 23463673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).