N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide

C29H44N4S2 — CID 2803429

IUPACN-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide
SMILESS=C(NC1CC2C=CC1C2)N1CCC(CCCC2CCN(C(=S)NC3CC4C=CC3C4)CC2)CC1
InChIInChI=1S/C29H44N4S2/c34-28(30-26-18-22-4-6-24(26)16-22)32-12-8-20(9-13-32)2-1-3-21-10-14-33(15-11-21)29(35)31-27-19-23-5-7-25(27)17-23/h4-7,20-27H,1-3,8-19H2,(H,30,34)(H,31,35)
InChIKeyIUMPJVCFEKMPSU-UHFFFAOYSA-N
MW512.83 g/mol
LogP5.26
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide

N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide (PubChem CID 2803429) has the molecular formula C29H44N4S2 and a molecular weight of 512.83 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide
PubChem CID2803429
Molecular FormulaC29H44N4S2
Molecular Weight512.83 g/mol
Exact Mass512.30
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide
SMILESS=C(NC1CC2C=CC1C2)N1CCC(CCCC2CCN(C(=S)NC3CC4C=CC3C4)CC2)CC1
InChIInChI=1S/C29H44N4S2/c34-28(30-26-18-22-4-6-24(26)16-22)32-12-8-20(9-13-32)2-1-3-21-10-14-33(15-11-21)29(35)31-27-19-23-5-7-25(27)17-23/h4-7,20-27H,1-3,8-19H2,(H,30,34)(H,31,35)
InChIKeyIUMPJVCFEKMPSU-UHFFFAOYSA-N
XLogP5.26
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide (CID 2803429) is N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide is S=C(NC1CC2C=CC1C2)N1CCC(CCCC2CCN(C(=S)NC3CC4C=CC3C4)CC2)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide?
The InChIKey is IUMPJVCFEKMPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4S2/c34-28(30-26-18-22-4-6-24(26)16-22)32-12-8-20(9-13-32)2-1-3-21-10-14-33(15-11-21)29(35)31-27-19-23-5-7-25(27)17-23/h4-7,20-27H,1-3,8-19H2,(H,30,34)(H,31,35).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide?
N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide has a molecular weight of 512.83 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide is sourced from PubChem (CID 2803429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).