4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide

C30H36N2OS — CID 15150389

IUPAC4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide
SMILESCc1ccc(C(=O)N(C(=S)C2=C(N3CCCCC3)C3(C)CCC2C3(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H36N2OS/c1-21-13-15-22(16-14-21)27(33)32(23-11-7-5-8-12-23)28(34)25-24-17-18-30(4,29(24,2)3)26(25)31-19-9-6-10-20-31/h5,7-8,11-16,24H,6,9-10,17-20H2,1-4H3
InChIKeyYCUNRGGUCWOEMM-UHFFFAOYSA-N
MW472.70 g/mol
LogP7.17
Rot. Bonds4

About 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide

4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide (PubChem CID 15150389) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide
PubChem CID15150389
Molecular FormulaC30H36N2OS
Molecular Weight472.70 g/mol
Exact Mass472.25
IUPAC Name4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide
SMILESCc1ccc(C(=O)N(C(=S)C2=C(N3CCCCC3)C3(C)CCC2C3(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H36N2OS/c1-21-13-15-22(16-14-21)27(33)32(23-11-7-5-8-12-23)28(34)25-24-17-18-30(4,29(24,2)3)26(25)31-19-9-6-10-20-31/h5,7-8,11-16,24H,6,9-10,17-20H2,1-4H3
InChIKeyYCUNRGGUCWOEMM-UHFFFAOYSA-N
XLogP7.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
The IUPAC name of 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide (CID 15150389) is 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide.
What is the SMILES notation for 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
The canonical SMILES for 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide is Cc1ccc(C(=O)N(C(=S)C2=C(N3CCCCC3)C3(C)CCC2C3(C)C)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
The InChIKey is YCUNRGGUCWOEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OS/c1-21-13-15-22(16-14-21)27(33)32(23-11-7-5-8-12-23)28(34)25-24-17-18-30(4,29(24,2)3)26(25)31-19-9-6-10-20-31/h5,7-8,11-16,24H,6,9-10,17-20H2,1-4H3.
What are the key properties of 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide?
4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide has a molecular weight of 472.70 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenyl-N-(4,7,7-trimethyl-3-piperidin-1-ylbicyclo[2.2.1]hept-2-ene-2-carbothioyl)benzamide is sourced from PubChem (CID 15150389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).