N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide

C27H30FN3O3S2 — CID 70685808

IUPACN-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30FN3O3S2/c1-30(2)36(33,34)25-14-12-24(13-15-25)29-26(35)31-18-16-22(17-19-31)27(32,20-6-4-3-5-7-20)21-8-10-23(28)11-9-21/h3-15,22,32H,16-19H2,1-2H3,(H,29,35)
InChIKeyIGJHXYMMHUIIAE-UHFFFAOYSA-N
MW527.69 g/mol
LogP4.42
Rot. Bonds6

About N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide

N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide (PubChem CID 70685808) has the molecular formula C27H30FN3O3S2 and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide
PubChem CID70685808
Molecular FormulaC27H30FN3O3S2
Molecular Weight527.69 g/mol
Exact Mass527.17
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H30FN3O3S2/c1-30(2)36(33,34)25-14-12-24(13-15-25)29-26(35)31-18-16-22(17-19-31)27(32,20-6-4-3-5-7-20)21-8-10-23(28)11-9-21/h3-15,22,32H,16-19H2,1-2H3,(H,29,35)
InChIKeyIGJHXYMMHUIIAE-UHFFFAOYSA-N
XLogP4.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide (CID 70685808) is N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide is CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide?
The InChIKey is IGJHXYMMHUIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S2/c1-30(2)36(33,34)25-14-12-24(13-15-25)29-26(35)31-18-16-22(17-19-31)27(32,20-6-4-3-5-7-20)21-8-10-23(28)11-9-21/h3-15,22,32H,16-19H2,1-2H3,(H,29,35).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide?
N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide has a molecular weight of 527.69 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70685808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).