N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

C29H34ClN3OS — CID 70696290

IUPACN-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C29H34ClN3OS/c1-3-32(4-2)27-16-15-25(21-26(27)30)31-28(35)33-19-17-24(18-20-33)29(34,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,21,24,34H,3-4,17-20H2,1-2H3,(H,31,35)
InChIKeyGKAMNCZSOYNVOE-UHFFFAOYSA-N
MW508.13 g/mol
LogP6.53
Rot. Bonds7

About N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 70696290) has the molecular formula C29H34ClN3OS and a molecular weight of 508.13 g/mol. Its IUPAC name is N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID70696290
Molecular FormulaC29H34ClN3OS
Molecular Weight508.13 g/mol
Exact Mass507.21
IUPAC NameN-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C29H34ClN3OS/c1-3-32(4-2)27-16-15-25(21-26(27)30)31-28(35)33-19-17-24(18-20-33)29(34,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,21,24,34H,3-4,17-20H2,1-2H3,(H,31,35)
InChIKeyGKAMNCZSOYNVOE-UHFFFAOYSA-N
XLogP6.53
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.13
LogP ≤ 56.53
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-propylphenyl)piperidine-1-carbothioamide
CID 70681544
N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689958
4-[hydroxy(diphenyl)methyl]-N-(4-piperidin-1-ylphenyl)piperidine-1-carbothioamide
CID 70683659
N-[4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689959
N-(3-chlorophenyl)-3-[(dimethylamino)methyl]-4-hydroxy-4-phenylpiperidine-1-carboxamide;hydrochloride
CID 162676663
N-(4-fluorophenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide
CID 1934050
4-[hydroxy(diphenyl)methyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carbothioamide
CID 70683658
4-[hydroxy(diphenyl)methyl]-N-phenylpiperidine-1-carbothioamide
CID 1282172
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70681548
N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 1261254
1-Piperidinecarbothioamide, N-(4-chlorophenyl)-4-hydroxy-4-phenyl-
CID 3050124
1-(2,5-Dichlorophenyl)-3-[2-(1-hydroxy-1,2-diphenylethyl)phenyl]thiourea
CID 2803362

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 70696290) is N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is CCN(CC)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is GKAMNCZSOYNVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3OS/c1-3-32(4-2)27-16-15-25(21-26(27)30)31-28(35)33-19-17-24(18-20-33)29(34,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,21,24,34H,3-4,17-20H2,1-2H3,(H,31,35).
What are the key properties of N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 508.13 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(diethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70696290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).