S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate

C27H26N2OS — CID 20692638

IUPACS-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
SMILESCc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)Sc2ccccc2)CC1
InChIInChI=1S/C27H26N2OS/c1-19-9-12-24-22(18-19)11-10-21-6-5-15-28-26(21)25(24)20-13-16-29(17-14-20)27(30)31-23-7-3-2-4-8-23/h2-9,12,15,18H,10-11,13-14,16-17H2,1H3
InChIKeyQRVCPVXAFXMJGH-UHFFFAOYSA-N
MW426.59 g/mol
LogP6.30
Rot. Bonds1

About S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate

S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate (PubChem CID 20692638) has the molecular formula C27H26N2OS and a molecular weight of 426.59 g/mol. Its IUPAC name is S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate.

Molecular Properties

Compound NameS-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
PubChem CID20692638
Molecular FormulaC27H26N2OS
Molecular Weight426.59 g/mol
Exact Mass426.18
IUPAC NameS-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate
SMILESCc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)Sc2ccccc2)CC1
InChIInChI=1S/C27H26N2OS/c1-19-9-12-24-22(18-19)11-10-21-6-5-15-28-26(21)25(24)20-13-16-29(17-14-20)27(30)31-23-7-3-2-4-8-23/h2-9,12,15,18H,10-11,13-14,16-17H2,1H3
InChIKeyQRVCPVXAFXMJGH-UHFFFAOYSA-N
XLogP6.30
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate?
The IUPAC name of S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate (CID 20692638) is S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate.
What is the SMILES notation for S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate?
The canonical SMILES for S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate is Cc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C(=O)Sc2ccccc2)CC1.
What is the InChIKey of S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate?
The InChIKey is QRVCPVXAFXMJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2OS/c1-19-9-12-24-22(18-19)11-10-21-6-5-15-28-26(21)25(24)20-13-16-29(17-14-20)27(30)31-23-7-3-2-4-8-23/h2-9,12,15,18H,10-11,13-14,16-17H2,1H3.
What are the key properties of S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate?
S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate has a molecular weight of 426.59 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbothioate is sourced from PubChem (CID 20692638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).