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

C27H31N3OS — CID 70689958

IUPACN-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3OS/c1-29(2)25-15-13-24(14-16-25)28-26(32)30-19-17-23(18-20-30)27(31,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,31H,17-20H2,1-2H3,(H,28,32)
InChIKeyJJCGXXGKBDIDSO-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.10
Rot. Bonds5

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

N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 70689958) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID70689958
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC NameN-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCN(C)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3OS/c1-29(2)25-15-13-24(14-16-25)28-26(32)30-19-17-23(18-20-30)27(31,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,31H,17-20H2,1-2H3,(H,28,32)
InChIKeyJJCGXXGKBDIDSO-UHFFFAOYSA-N
XLogP5.10
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.10
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
4-[[4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioyl]amino]-N,N-dimethylbenzamide
CID 70681545
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
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
N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689959

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 70689958) is N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is CN(C)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is JJCGXXGKBDIDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS/c1-29(2)25-15-13-24(14-16-25)28-26(32)30-19-17-23(18-20-30)27(31,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,31H,17-20H2,1-2H3,(H,28,32).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 445.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70689958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).