N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

C29H35N3OS — CID 70689959

IUPACN-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N3OS/c1-3-31(4-2)27-17-15-26(16-18-27)30-28(34)32-21-19-25(20-22-32)29(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,33H,3-4,19-22H2,1-2H3,(H,30,34)
InChIKeyVDYBUEXFJMVSGV-UHFFFAOYSA-N
MW473.69 g/mol
LogP5.88
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 70689959) has the molecular formula C29H35N3OS and a molecular weight of 473.69 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID70689959
Molecular FormulaC29H35N3OS
Molecular Weight473.69 g/mol
Exact Mass473.25
IUPAC NameN-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N3OS/c1-3-31(4-2)27-17-15-26(16-18-27)30-28(34)32-21-19-25(20-22-32)29(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,33H,3-4,19-22H2,1-2H3,(H,30,34)
InChIKeyVDYBUEXFJMVSGV-UHFFFAOYSA-N
XLogP5.88
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy(diphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 2936750
4-[hydroxy(diphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 17312686
N-[4-[(Dimethylamino)sulfonyl]phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinecarbothioamide
CID 66561564
4-[hydroxy(diphenyl)methyl]-N-(4-propylphenyl)piperidine-1-carbothioamide
CID 70681544
N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70681546
N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70687925
N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689958
4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 70696288
N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70696290
4-[hydroxy(diphenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperidine-1-carbothioamide
CID 70683659
N-[4-(dimethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carbothioamide
CID 70685808
3-[(dimethylamino)methyl]-4-hydroxy-N,4-diphenylpiperidine-1-carboxamide;hydrochloride
CID 162655156

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 70689959) is N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is CCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is VDYBUEXFJMVSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3OS/c1-3-31(4-2)27-17-15-26(16-18-27)30-28(34)32-21-19-25(20-22-32)29(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,33H,3-4,19-22H2,1-2H3,(H,30,34).
What are the key properties of N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 473.69 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70689959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).